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ACROSORGANICS-ZINC02526821

 MMsINC code: MMs00013935
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1CC=CCC1N
InChI:   InChI=1/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-2,5-6H,3-4,8H2,(H,9,10)/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: 0.54728  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246006  Sterimol/B1: 2.71359  Sterimol/B2: 3.00513  Sterimol/B3: 3.547
  Sterimol/B4: 4.78006  Sterimol/L: 9.86443 
 
 Surface and Volume Properties
  Accessible surface: 310.356  Positive charged surface: 215.361  Negative charged surface: 94.9951  Volume: 136.125
  Hydrophobic surface: 153.001  Hydrophilic surface: 157.355
 
 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.