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PUBCHEM-ZINC03750829

 MMsINC code: MMs03070050
Type: Neutral
Formula: C14H14O3
SMILES:   O(CC)c1c2c(cccc2)c(cc1)CC(O)=O
InChI:   InChI=1/C14H14O3/c1-2-17-13-8-7-10(9-14(15)16)11-5-3-4-6-12(11)13/h3-8H,2,9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.263 g/mol  logS: -3.67122  SlogP: 2.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526596  Sterimol/B1: 2.98958  Sterimol/B2: 3.1649  Sterimol/B3: 3.91459
  Sterimol/B4: 6.0795  Sterimol/L: 13.7246 
 
 Surface and Volume Properties
  Accessible surface: 455.313  Positive charged surface: 279.665  Negative charged surface: 167.257  Volume: 225.75
  Hydrophobic surface: 338.837  Hydrophilic surface: 116.476
 
 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


MMs03070051
PUBCHEM-ZINC03750829