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ACROSORGANICS-ZINC00037856

 MMsINC code: MMs00002906
Type: Neutral
Formula: C11H8O3
SMILES:   Oc1c2c(ccc1C(O)=O)cccc2
InChI:   InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.182 g/mol  logS: -2.87021  SlogP: 2.2436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00437349  Sterimol/B1: 2.13717  Sterimol/B2: 2.18295  Sterimol/B3: 4.01685
  Sterimol/B4: 4.35706  Sterimol/L: 12.1195 
 
 Surface and Volume Properties
  Accessible surface: 367.92  Positive charged surface: 195.517  Negative charged surface: 161.331  Volume: 170.75
  Hydrophobic surface: 241.118  Hydrophilic surface: 126.802
 
 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


MMs00002907
ACROSORGANICS-ZINC00037856