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PUBCHEM-ZINC01259277

 MMsINC code: MMs02792310
Type: Neutral
Formula: C16H16O3
SMILES:   O(CC)c1ccc(cc1)-c1cc(ccc1)CC(O)=O
InChI:   InChI=1/C16H16O3/c1-2-19-15-8-6-13(7-9-15)14-5-3-4-12(10-14)11-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -4.21972  SlogP: 3.37937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257698  Sterimol/B1: 2.8685  Sterimol/B2: 3.32616  Sterimol/B3: 3.81934
  Sterimol/B4: 5.69911  Sterimol/L: 15.5942 
 
 Surface and Volume Properties
  Accessible surface: 504.698  Positive charged surface: 296.794  Negative charged surface: 196.833  Volume: 255.5
  Hydrophobic surface: 380.219  Hydrophilic surface: 124.479
 
 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


MMs02792311
PUBCHEM-ZINC01259277