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PUBCHEM-ZINC05973558

 MMsINC code: MMs03469134
Type: Ionized
Formula: C7H16NO2+
SMILES:   OC(C[NH2+]CCCC)C=O
InChI:   InChI=1/C7H15NO2/c1-2-3-4-8-5-7(10)6-9/h6-8,10H,2-5H2,1H3/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=11.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: -0.2073  SlogP: -1.0903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613908  Sterimol/B1: 2.87581  Sterimol/B2: 2.8978  Sterimol/B3: 2.91918
  Sterimol/B4: 3.57084  Sterimol/L: 13.3455 
 
 Surface and Volume Properties
  Accessible surface: 378.035  Positive charged surface: 297.938  Negative charged surface: 80.0978  Volume: 159.75
  Hydrophobic surface: 232.715  Hydrophilic surface: 145.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03469133
PUBCHEM-ZINC05973558