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PUBCHEM-ZINC05850936

 MMsINC code: MMs03416700
Type: Ionized
Formula: C8H20NO2+
SMILES:   OC(C[NH+](CC(O)C)CC)C
InChI:   InChI=1/C8H19NO2/c1-4-9(5-7(2)10)6-8(3)11/h7-8,10-11H,4-6H2,1-3H3/p+1/t7-,8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: -0.04059  SlogP: -1.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179629  Sterimol/B1: 2.40095  Sterimol/B2: 2.86576  Sterimol/B3: 3.22596
  Sterimol/B4: 6.40951  Sterimol/L: 11.6142 
 
 Surface and Volume Properties
  Accessible surface: 392.42  Positive charged surface: 311.19  Negative charged surface: 81.2302  Volume: 184.625
  Hydrophobic surface: 245.441  Hydrophilic surface: 146.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03416699
PUBCHEM-ZINC05850936