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PUBCHEM-ZINC03080756

 MMsINC code: MMs02990998
Type: Neutral
Formula: C10H12O2
SMILES:   OC=1C(=O)C(=CC(=CC=1C)C)C
InChI:   InChI=1/C10H12O2/c1-6-4-7(2)9(11)10(12)8(3)5-6/h4-5H,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -1.62657  SlogP: 2.2937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042669  Sterimol/B1: 1.97486  Sterimol/B2: 2.5122  Sterimol/B3: 2.51515
  Sterimol/B4: 7.63643  Sterimol/L: 9.99674 
 
 Surface and Volume Properties
  Accessible surface: 355.95  Positive charged surface: 219.927  Negative charged surface: 136.024  Volume: 169.125
  Hydrophobic surface: 290.356  Hydrophilic surface: 65.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.