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ACROSORGANICS-ZINC00967335

MMsINC code: MMs00008331

Type: Neutral
Formula: C12H10O
SMILES:   O=C(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.211 g/mol  logS: -3.57503  SlogP: 3.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878638  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 4.0955
  Sterimol/B4: 4.10872  Sterimol/L: 12.3745 
 
 Surface and Volume Properties
  Accessible surface: 369.856  Positive charged surface: 186.689  Negative charged surface: 172.095  Volume: 176.875
  Hydrophobic surface: 329.671  Hydrophilic surface: 40.185
 
 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.