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PUBCHEM-ZINC05763193

 MMsINC code: MMs03376446
Type: Neutral
Formula: C15H14O3
SMILES:   OCc1cc(ccc1)-c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C15H14O3/c16-10-12-2-1-3-14(8-12)13-6-4-11(5-7-13)9-15(17)18/h1-8,16H,9-10H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.274 g/mol  logS: -3.61315  SlogP: 2.73937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353703  Sterimol/B1: 2.49572  Sterimol/B2: 2.90894  Sterimol/B3: 3.25312
  Sterimol/B4: 5.95387  Sterimol/L: 14.9714 
 
 Surface and Volume Properties
  Accessible surface: 476.584  Positive charged surface: 273.187  Negative charged surface: 192.325  Volume: 238.125
  Hydrophobic surface: 318.509  Hydrophilic surface: 158.075
 
 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


MMs03376447
PUBCHEM-ZINC05763193