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PUBCHEM-ZINC05600281

 MMsINC code: MMs03320291
Type: Ionized
Formula: C6H14NO2+
SMILES:   OC1C([NH3+])CCCC1O
InChI:   InChI=1/C6H13NO2/c7-4-2-1-3-5(8)6(4)9/h4-6,8-9H,1-3,7H2/p+1/t4-,5+,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: 0.39342  SlogP: -1.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183011  Sterimol/B1: 2.44967  Sterimol/B2: 2.70293  Sterimol/B3: 3.04537
  Sterimol/B4: 5.96498  Sterimol/L: 8.87313 
 
 Surface and Volume Properties
  Accessible surface: 312.706  Positive charged surface: 261.365  Negative charged surface: 51.3412  Volume: 132.875
  Hydrophobic surface: 168.211  Hydrophilic surface: 144.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03320290
PUBCHEM-ZINC05600281