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NCID-ZINC00040014

MMsINC code: MMs02213183

Type: Neutral
Formula: C10H9NO
SMILES:   Oc1c2nccc(c2ccc1)C
InChI:   InChI=1/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -2.08539  SlogP: 2.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216027  Sterimol/B1: 2.03612  Sterimol/B2: 2.49641  Sterimol/B3: 3.11169
  Sterimol/B4: 5.97611  Sterimol/L: 10.0399 
 
 Surface and Volume Properties
  Accessible surface: 344.131  Positive charged surface: 216.132  Negative charged surface: 122.689  Volume: 159
  Hydrophobic surface: 276.552  Hydrophilic surface: 67.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.