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NCID-ZINC04721072

 MMsINC code: MMs02396895
Type: Neutral
Formula: C12H15NO2
SMILES:   O=C1N(CCC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H15NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h3-4,7-10H,2,5-6H2,1H3/t7-,8+,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -1.06689  SlogP: 1.2035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11922  Sterimol/B1: 3.31394  Sterimol/B2: 3.50153  Sterimol/B3: 3.94663
  Sterimol/B4: 4.08435  Sterimol/L: 12.3662 
 
 Surface and Volume Properties
  Accessible surface: 408.481  Positive charged surface: 271.069  Negative charged surface: 137.412  Volume: 202.875
  Hydrophobic surface: 279.164  Hydrophilic surface: 129.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.