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ACROSORGANICS-ZINC02585522

 MMsINC code: MMs00014900
Type: Neutral
Formula: C13H12O
SMILES:   O(C)c1cc2c(cc(cc2)C=C)cc1
InChI:   InChI=1/C13H12O/c1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10/h3-9H,1H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.238 g/mol  logS: -4.40983  SlogP: 3.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00561938  Sterimol/B1: 2.37432  Sterimol/B2: 2.3748  Sterimol/B3: 4.06877
  Sterimol/B4: 4.13947  Sterimol/L: 14.6115 
 
 Surface and Volume Properties
  Accessible surface: 406.982  Positive charged surface: 234.647  Negative charged surface: 160.406  Volume: 196.75
  Hydrophobic surface: 359.324  Hydrophilic surface: 47.658
 
 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.