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CHEMBRIDGE-ZINC03881757

 MMsINC code: MMs00756530
Type: Neutral
Formula: C16H14O5
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.283 g/mol  logS: -4.47647  SlogP: 3.29852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376992  Sterimol/B1: 2.03504  Sterimol/B2: 3.09263  Sterimol/B3: 3.1651
  Sterimol/B4: 6.76731  Sterimol/L: 15.9606 
 
 Surface and Volume Properties
  Accessible surface: 497.395  Positive charged surface: 265.413  Negative charged surface: 226.176  Volume: 260.5
  Hydrophobic surface: 331.799  Hydrophilic surface: 165.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00756531
CHEMBRIDGE-ZINC03881757