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CHEMDIV-ZINC06562382

 MMsINC code: MMs00998929
Type: Neutral
Formula: C10H19NO2
SMILES:   OC(=O)CC(CN)C1CCCCC1
InChI:   InChI=1/C10H19NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h8-9H,1-7,11H2,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.267 g/mol  logS: -2.03726  SlogP: 1.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189165  Sterimol/B1: 3.25258  Sterimol/B2: 3.40771  Sterimol/B3: 3.67895
  Sterimol/B4: 4.42103  Sterimol/L: 10.7859 
 
 Surface and Volume Properties
  Accessible surface: 391.154  Positive charged surface: 301.148  Negative charged surface: 90.0062  Volume: 189.625
  Hydrophobic surface: 251.47  Hydrophilic surface: 139.684
 
 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.