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PUBCHEM-ZINC02037742

 MMsINC code: MMs02862153
Type: Ionized
Formula: C8H20NO+
SMILES:   OCCCC[NH2+]CCCC
InChI:   InChI=1/C8H19NO/c1-2-3-6-9-7-4-5-8-10/h9-10H,2-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -0.57829  SlogP: 0.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369832  Sterimol/B1: 2.34768  Sterimol/B2: 2.41129  Sterimol/B3: 2.54052
  Sterimol/B4: 3.18467  Sterimol/L: 15.3261 
 
 Surface and Volume Properties
  Accessible surface: 411.483  Positive charged surface: 348.423  Negative charged surface: 63.0599  Volume: 179
  Hydrophobic surface: 307.423  Hydrophilic surface: 104.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02862152
PUBCHEM-ZINC02037742