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NCID-ZINC01662512

 MMsINC code: MMs02299273
Type: Neutral
Formula: C9H10O2
SMILES:   O(C)C1=CC(=CC=CC1=O)C
InChI:   InChI=1/C9H10O2/c1-7-4-3-5-8(10)9(6-7)11-2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -2.005  SlogP: 1.6019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035432  Sterimol/B1: 1.969  Sterimol/B2: 2.37511  Sterimol/B3: 2.37522
  Sterimol/B4: 7.35155  Sterimol/L: 10.3849 
 
 Surface and Volume Properties
  Accessible surface: 339.724  Positive charged surface: 213.359  Negative charged surface: 126.364  Volume: 151
  Hydrophobic surface: 287.495  Hydrophilic surface: 52.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.