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NCID-ZINC01732014

 MMsINC code: MMs02354775
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+/m1/s1

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Potential Energy
Epot(MMFF94)=15.0733 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: 0.249717  Sterimol/B1: 2.50699  Sterimol/B2: 4.05163  Sterimol/B3: 4.09955
  Sterimol/B4: 4.55071  Sterimol/L: 10.3905 
 
 Surface and Volume Properties
  Accessible surface: 352.306  Positive charged surface: 258.361  Negative charged surface: 93.9447  Volume: 162.125
  Hydrophobic surface: 267.738  Hydrophilic surface: 84.568
 
 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


MMs02354776
NCID-ZINC01732014