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NCID-ZINC01616693

 MMsINC code: MMs02266105
Type: Neutral
Formula: C9H15NO2
SMILES:   OC1CC2(NC1=O)CCCCC2
InChI:   InChI=1/C9H15NO2/c11-7-6-9(10-8(7)12)4-2-1-3-5-9/h7,11H,1-6H2,(H,10,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.38232  SlogP: 0.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265843  Sterimol/B1: 3.39234  Sterimol/B2: 3.50766  Sterimol/B3: 4.13762
  Sterimol/B4: 4.20209  Sterimol/L: 10.0271 
 
 Surface and Volume Properties
  Accessible surface: 348.052  Positive charged surface: 253.597  Negative charged surface: 94.4552  Volume: 166.875
  Hydrophobic surface: 242.378  Hydrophilic surface: 105.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.