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NCID-ZINC04879584

MMsINC code: MMs02411907

Type: Neutral
Formula: C20H19NO8
SMILES:   OC12C(CC(=O)C(C(=O)N)C1=O)CC1C(C2=O)C(=O)c2c(cccc2O)C1(O)C
InChI:   InChI=1/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,13-14,22,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,13-,14-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.371 g/mol  logS: -2.69197  SlogP: -0.6966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780548  Sterimol/B1: 2.09055  Sterimol/B2: 3.06379  Sterimol/B3: 4.23767
  Sterimol/B4: 7.26577  Sterimol/L: 16.1632 
 
 Surface and Volume Properties
  Accessible surface: 551.141  Positive charged surface: 316.03  Negative charged surface: 235.111  Volume: 332.125
  Hydrophobic surface: 240.664  Hydrophilic surface: 310.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02411908
NCID-ZINC04879584


MMs02411909
NCID-ZINC04879584


MMs02411910
NCID-ZINC04879584