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PUBCHEM-ZINC04501994

 MMsINC code: MMs03126372
Type: Neutral
Formula: C10H11NO2
SMILES:   OC(=O)C1CC(N)c2c1cccc2
InChI:   InChI=1/C10H11NO2/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.30584  SlogP: 1.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106029  Sterimol/B1: 2.54921  Sterimol/B2: 2.8379  Sterimol/B3: 3.12079
  Sterimol/B4: 7.25375  Sterimol/L: 9.8518 
 
 Surface and Volume Properties
  Accessible surface: 363.083  Positive charged surface: 229.467  Negative charged surface: 133.615  Volume: 171
  Hydrophobic surface: 221.16  Hydrophilic surface: 141.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.