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NCID-ZINC05553531

 MMsINC code: MMs02474883
Type: Neutral
Formula: C19H16O8
SMILES:   OC12C3=C(C=CC1(O)CC(O)(C)C(O)C2=O)C(=O)c1c(cccc1O)C3=O
InChI:   InChI=1/C19H16O8/c1-17(25)7-18(26)6-5-9-12(19(18,27)16(24)15(17)23)14(22)8-3-2-4-10(20)11(8)13(9)21/h2-6,15,20,23,25-27H,7H2,1H3/t15-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.329 g/mol  logS: -3.16026  SlogP: -0.8155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646071  Sterimol/B1: 3.40668  Sterimol/B2: 4.0977  Sterimol/B3: 4.4063
  Sterimol/B4: 5.39607  Sterimol/L: 15.2531 
 
 Surface and Volume Properties
  Accessible surface: 525.319  Positive charged surface: 334.865  Negative charged surface: 190.453  Volume: 307.25
  Hydrophobic surface: 262.263  Hydrophilic surface: 263.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.