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NCID-ZINC01732017

 MMsINC code: MMs02354781
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(=O)C)C1CCCCC1N
InChI:   InChI=1/C8H15NO2/c1-6(10)11-8-5-3-2-4-7(8)9/h7-8H,2-5,9H2,1H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=16.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.65335  SlogP: 0.8194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143624  Sterimol/B1: 3.0902  Sterimol/B2: 3.36886  Sterimol/B3: 3.78096
  Sterimol/B4: 3.84495  Sterimol/L: 11.3169 
 
 Surface and Volume Properties
  Accessible surface: 356.532  Positive charged surface: 270.646  Negative charged surface: 85.8861  Volume: 163.375
  Hydrophobic surface: 273.643  Hydrophilic surface: 82.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02354782
NCID-ZINC01732017