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NCID-ZINC01728293

 MMsINC code: MMs02351701
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1NC(CCC1)CC
InChI:   InChI=1/C8H15NO2/c1-2-6-4-3-5-7(9-6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.63645  SlogP: 0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126888  Sterimol/B1: 2.54869  Sterimol/B2: 2.6406  Sterimol/B3: 3.17479
  Sterimol/B4: 5.82068  Sterimol/L: 10.6229 
 
 Surface and Volume Properties
  Accessible surface: 356.336  Positive charged surface: 256.457  Negative charged surface: 99.879  Volume: 160.875
  Hydrophobic surface: 232.255  Hydrophilic surface: 124.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.