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PUBCHEM-ZINC02010505

 MMsINC code: MMs02848758
Type: Neutral
Formula: C12H13NO2
SMILES:   O(C)C=1c2c(N(C)C(=O)C=1C)cccc2
InChI:   InChI=1/C12H13NO2/c1-8-11(15-3)9-6-4-5-7-10(9)13(2)12(8)14/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.21256  SlogP: 2.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550984  Sterimol/B1: 2.19483  Sterimol/B2: 3.11674  Sterimol/B3: 3.20765
  Sterimol/B4: 7.02441  Sterimol/L: 10.1225 
 
 Surface and Volume Properties
  Accessible surface: 396.501  Positive charged surface: 280.667  Negative charged surface: 115.834  Volume: 200.75
  Hydrophobic surface: 356.042  Hydrophilic surface: 40.459
 
 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.