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PUBCHEM-ZINC06185615

 MMsINC code: MMs03586627
Type: Ionized
Formula: C8H16NO2+
SMILES:   OC1C2[NH+](CC1O)CCCC2
InChI:   InChI=1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: 0.03805  SlogP: -1.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218878  Sterimol/B1: 2.82094  Sterimol/B2: 3.10224  Sterimol/B3: 3.65055
  Sterimol/B4: 4.68501  Sterimol/L: 9.66581 
 
 Surface and Volume Properties
  Accessible surface: 343.597  Positive charged surface: 296.63  Negative charged surface: 46.9677  Volume: 161.875
  Hydrophobic surface: 234.346  Hydrophilic surface: 109.251
 
 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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Parent related molecule:


MMs03586626
PUBCHEM-ZINC06185615