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NCID-ZINC01594125

 MMsINC code: MMs02248496
Type: Neutral
Formula: C12H12O3
SMILES:   O(C)c1cc2c(CC=C2CC(O)=O)cc1
InChI:   InChI=1/C12H12O3/c1-15-10-5-4-8-2-3-9(6-12(13)14)11(8)7-10/h3-5,7H,2,6H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -2.29931  SlogP: 2.10937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638683  Sterimol/B1: 2.88583  Sterimol/B2: 3.0181  Sterimol/B3: 3.34947
  Sterimol/B4: 6.11558  Sterimol/L: 11.8454 
 
 Surface and Volume Properties
  Accessible surface: 417.52  Positive charged surface: 293.014  Negative charged surface: 124.506  Volume: 200
  Hydrophobic surface: 301.04  Hydrophilic surface: 116.48
 
 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


MMs02248497
NCID-ZINC01594125