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OTAVA-ZINC00103546

 MMsINC code: MMs02554075
Type: Neutral
Formula: C13H12O3
SMILES:   O1c2c(C=C(\C=C\C(O)=O)C1C)cccc2
InChI:   InChI=1/C13H12O3/c1-9-10(6-7-13(14)15)8-11-4-2-3-5-12(11)16-9/h2-9H,1H3,(H,14,15)/b7-6+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.236 g/mol  logS: -2.90194  SlogP: 2.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470467  Sterimol/B1: 2.02907  Sterimol/B2: 2.55363  Sterimol/B3: 3.88885
  Sterimol/B4: 5.67349  Sterimol/L: 14.3206 
 
 Surface and Volume Properties
  Accessible surface: 420.016  Positive charged surface: 231.249  Negative charged surface: 188.767  Volume: 208.625
  Hydrophobic surface: 285.747  Hydrophilic surface: 134.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02554076
OTAVA-ZINC00103546