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PUBCHEM-ZINC05426283

 MMsINC code: MMs03266958
Type: Ionized
Formula: C8H16NO2+
SMILES:   OC1CC2[NH2+]C(CC2)C1CO
InChI:   InChI=1/C8H15NO2/c10-4-6-7-2-1-5(9-7)3-8(6)11/h5-11H,1-4H2/p+1/t5-,6+,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: 0.09267  SlogP: -1.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31824  Sterimol/B1: 3.12552  Sterimol/B2: 3.61938  Sterimol/B3: 3.82565
  Sterimol/B4: 4.02999  Sterimol/L: 10.1138 
 
 Surface and Volume Properties
  Accessible surface: 331.132  Positive charged surface: 274.597  Negative charged surface: 56.5354  Volume: 158.75
  Hydrophobic surface: 222.96  Hydrophilic surface: 108.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03266957
PUBCHEM-ZINC05426283