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ENAMINE-ZINC02647826

 MMsINC code: MMs01273367
Type: Neutral
Formula: C10H8O4
SMILES:   o1cc(c2c1cc(O)cc2)CC(O)=O
InChI:   InChI=1/C10H8O4/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4-5,11H,3H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -2.49913  SlogP: 1.76547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657698  Sterimol/B1: 2.49119  Sterimol/B2: 2.82831  Sterimol/B3: 3.41957
  Sterimol/B4: 5.67605  Sterimol/L: 12.0367 
 
 Surface and Volume Properties
  Accessible surface: 371.72  Positive charged surface: 209.451  Negative charged surface: 158.083  Volume: 171
  Hydrophobic surface: 215.582  Hydrophilic surface: 156.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01273368
ENAMINE-ZINC02647826