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PUBCHEM-ZINC04203179

 MMsINC code: MMs03099474
Type: Ionized
Formula: C8H16NO2+
SMILES:   O(C(=O)C1[NH2+]CC(C1)C)CC
InChI:   InChI=1/C8H15NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h6-7,9H,3-5H2,1-2H3/p+1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=21.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.82262  SlogP: -0.4787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823744  Sterimol/B1: 3.06542  Sterimol/B2: 3.07565  Sterimol/B3: 3.12634
  Sterimol/B4: 4.45925  Sterimol/L: 12.4459 
 
 Surface and Volume Properties
  Accessible surface: 385.065  Positive charged surface: 311.515  Negative charged surface: 73.5507  Volume: 168.25
  Hydrophobic surface: 263.091  Hydrophilic surface: 121.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs03099473
PUBCHEM-ZINC04203179