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FDA-ZINC00004949

 MMsINC code: MMs01724983
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CC1(CCCCC1)CN
InChI:   InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.20859  SlogP: 1.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376659  Sterimol/B1: 2.40135  Sterimol/B2: 3.41572  Sterimol/B3: 3.93765
  Sterimol/B4: 6.22904  Sterimol/L: 10.2378 
 
 Surface and Volume Properties
  Accessible surface: 353.215  Positive charged surface: 270.913  Negative charged surface: 82.3022  Volume: 173.625
  Hydrophobic surface: 221.026  Hydrophilic surface: 132.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.