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NCID-ZINC06004045

 MMsINC code: MMs02515218
Type: Neutral
Formula: C21H19NO9
SMILES:   Oc1cc(ccc1O)\C=C\C(=O)NC(C(O)=O)COC(=O)\C=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C21H19NO9/c23-15-5-1-12(9-17(15)25)3-7-19(27)22-14(21(29)30)11-31-20(28)8-4-13-2-6-16(24)18(26)10-13/h1-10,14,23-26H,11H2,(H,22,27)(H,29,30)/b7-3+,8-4+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.381 g/mol  logS: -3.26676  SlogP: 1.3482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361873  Sterimol/B1: 3.12447  Sterimol/B2: 4.07322  Sterimol/B3: 4.3946
  Sterimol/B4: 8.01983  Sterimol/L: 21.5643 
 
 Surface and Volume Properties
  Accessible surface: 733.782  Positive charged surface: 411.981  Negative charged surface: 321.8  Volume: 374.125
  Hydrophobic surface: 378.549  Hydrophilic surface: 355.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02515219
NCID-ZINC06004045