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PUBCHEM-ZINC04530493

MMsINC code: MMs03129497

Type: Neutral
Formula: C18H16O2
SMILES:   O=C(C1CCC1C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H16O2/c19-17(13-7-3-1-4-8-13)15-11-12-16(15)18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.324 g/mol  logS: -3.85438  SlogP: 3.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126147  Sterimol/B1: 2.40508  Sterimol/B2: 3.47477  Sterimol/B3: 4.1084
  Sterimol/B4: 5.98209  Sterimol/L: 15.5367 
 
 Surface and Volume Properties
  Accessible surface: 512.422  Positive charged surface: 199.939  Negative charged surface: 214.881  Volume: 268
  Hydrophobic surface: 460.602  Hydrophilic surface: 51.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.