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ACROSORGANICS-ZINC01712441

 MMsINC code: MMs00011540
Type: Neutral
Formula: C16H16O
SMILES:   O=C(CCCc1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.303 g/mol  logS: -3.9163  SlogP: 3.89217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541967  Sterimol/B1: 3.39605  Sterimol/B2: 3.61704  Sterimol/B3: 3.62037
  Sterimol/B4: 4.25329  Sterimol/L: 16.5805 
 
 Surface and Volume Properties
  Accessible surface: 481.901  Positive charged surface: 276.776  Negative charged surface: 205.125  Volume: 241.125
  Hydrophobic surface: 450.931  Hydrophilic surface: 30.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.