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NCID-ZINC04900390

 MMsINC code: MMs02414927
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1NCCCCCC1
InChI:   InChI=1/C8H15NO2/c10-8(11)7-5-3-1-2-4-6-9-7/h7,9H,1-6H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=78.4115 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: 0.283359  Sterimol/B1: 2.35971  Sterimol/B2: 2.80138  Sterimol/B3: 3.44849
  Sterimol/B4: 5.65853  Sterimol/L: 9.72028 
 
 Surface and Volume Properties
  Accessible surface: 337.198  Positive charged surface: 244.964  Negative charged surface: 92.2341  Volume: 157.125
  Hydrophobic surface: 228.843  Hydrophilic surface: 108.355
 
 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.