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NCID-ZINC01571333

 MMsINC code: MMs02231472
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1(NC)CCCCC1
InChI:   InChI=1/C8H15NO2/c1-9-8(7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.82446  SlogP: 0.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327598  Sterimol/B1: 2.16417  Sterimol/B2: 2.5861  Sterimol/B3: 4.22465
  Sterimol/B4: 5.09775  Sterimol/L: 9.58896 
 
 Surface and Volume Properties
  Accessible surface: 337.857  Positive charged surface: 255.802  Negative charged surface: 82.0548  Volume: 160.125
  Hydrophobic surface: 246.804  Hydrophilic surface: 91.053
 
 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.