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PUBCHEM-ZINC06185614

 MMsINC code: MMs03586625
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)=41.134 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: 0.199166  Sterimol/B1: 2.86284  Sterimol/B2: 3.08602  Sterimol/B3: 3.28667
  Sterimol/B4: 4.6501  Sterimol/L: 10.0429 
 
 Surface and Volume Properties
  Accessible surface: 339.468  Positive charged surface: 290.008  Negative charged surface: 49.4608  Volume: 160.625
  Hydrophobic surface: 237.241  Hydrophilic surface: 102.227
 
 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:


MMs03586624
PUBCHEM-ZINC06185614