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PUBCHEM-ZINC06255616

 MMsINC code: MMs03641052
Type: Ionized
Formula: C6H14NO2+
SMILES:   O(C(=O)C(C)C)CC[NH3+]
InChI:   InChI=1/C6H13NO2/c1-5(2)6(8)9-4-3-7/h5H,3-4,7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.02346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: -0.07658  SlogP: -0.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863512  Sterimol/B1: 2.68168  Sterimol/B2: 2.96402  Sterimol/B3: 3.1189
  Sterimol/B4: 4.18948  Sterimol/L: 10.7238 
 
 Surface and Volume Properties
  Accessible surface: 345.394  Positive charged surface: 279.997  Negative charged surface: 65.3971  Volume: 142.25
  Hydrophobic surface: 199.767  Hydrophilic surface: 145.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03641051
PUBCHEM-ZINC06255616