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NCID-ZINC01644670

 MMsINC code: MMs02285688
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)CC(N)CCCCC
InChI:   InChI=1/C8H17NO2/c1-2-3-4-5-7(9)6-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.44838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.2343  SlogP: 1.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566637  Sterimol/B1: 2.8797  Sterimol/B2: 2.91584  Sterimol/B3: 2.94505
  Sterimol/B4: 3.65545  Sterimol/L: 14.3563 
 
 Surface and Volume Properties
  Accessible surface: 391.738  Positive charged surface: 295.941  Negative charged surface: 95.7965  Volume: 172.375
  Hydrophobic surface: 231.584  Hydrophilic surface: 160.154
 
 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.