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ENAMINE-ZINC02642474

 MMsINC code: MMs01269737
Type: Neutral
Formula: C11H14N2O3
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)NC1CC1
InChI:   InChI=1/C11H14N2O3/c1-13-6-2-3-9(13)11(15)16-7-10(14)12-8-4-5-8/h2-3,6,8H,4-5,7H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.98171  SlogP: 0.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241946  Sterimol/B1: 2.34753  Sterimol/B2: 2.68798  Sterimol/B3: 2.97035
  Sterimol/B4: 5.99159  Sterimol/L: 15.3436 
 
 Surface and Volume Properties
  Accessible surface: 466.999  Positive charged surface: 306.26  Negative charged surface: 160.739  Volume: 216.125
  Hydrophobic surface: 311.93  Hydrophilic surface: 155.069
 
 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.