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ACROSORGANICS-ZINC00057721

 MMsINC code: MMs00003504
Type: Neutral
Formula: C11H8O4
SMILES:   O1c2c(cc(cc2)C)C(=O)C=C1C(O)=O
InChI:   InChI=1/C11H8O4/c1-6-2-3-9-7(4-6)8(12)5-10(15-9)11(13)14/h2-5H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -3.25035  SlogP: 1.53862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00776934  Sterimol/B1: 2.09699  Sterimol/B2: 2.51313  Sterimol/B3: 4.33051
  Sterimol/B4: 4.56535  Sterimol/L: 12.5564 
 
 Surface and Volume Properties
  Accessible surface: 389.203  Positive charged surface: 205.085  Negative charged surface: 184.119  Volume: 179.5
  Hydrophobic surface: 246.213  Hydrophilic surface: 142.99
 
 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


MMs00003505
ACROSORGANICS-ZINC00057721