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BACHEM-ZINC04899743

 MMsINC code: MMs00485278
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C(N)CC=1CCCC=1
InChI:   InChI=1/C8H13NO2/c9-7(8(10)11)5-6-3-1-2-4-6/h3,7H,1-2,4-5,9H2,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.72987  SlogP: 0.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101506  Sterimol/B1: 2.78185  Sterimol/B2: 3.05878  Sterimol/B3: 3.21571
  Sterimol/B4: 4.23006  Sterimol/L: 11.0222 
 
 Surface and Volume Properties
  Accessible surface: 351.486  Positive charged surface: 239.646  Negative charged surface: 111.84  Volume: 157.375
  Hydrophobic surface: 198.053  Hydrophilic surface: 153.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.