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PUBCHEM-ZINC02044804

 MMsINC code: MMs02864468
Type: Ionized
Formula: C7H18NO+
SMILES:   OCC([NH2+]C(C)C)CC
InChI:   InChI=1/C7H17NO/c1-4-7(5-9)8-6(2)3/h6-9H,4-5H2,1-3H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.31395  SlogP: -0.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218101  Sterimol/B1: 1.969  Sterimol/B2: 2.68465  Sterimol/B3: 3.33746
  Sterimol/B4: 6.54248  Sterimol/L: 9.72052 
 
 Surface and Volume Properties
  Accessible surface: 349.816  Positive charged surface: 279.422  Negative charged surface: 70.3944  Volume: 159.125
  Hydrophobic surface: 242.337  Hydrophilic surface: 107.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02864467
PUBCHEM-ZINC02044804