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PUBCHEM-ZINC02507926

 MMsINC code: MMs02890668
Type: Ionized
Formula: C10H24NO+
SMILES:   OCC[NH2+]C(CCCCCC)C
InChI:   InChI=1/C10H23NO/c1-3-4-5-6-7-10(2)11-8-9-12/h10-12H,3-9H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.95792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -2.04762  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622991  Sterimol/B1: 3.08677  Sterimol/B2: 3.29326  Sterimol/B3: 3.32441
  Sterimol/B4: 5.60792  Sterimol/L: 14.6416 
 
 Surface and Volume Properties
  Accessible surface: 459.694  Positive charged surface: 387.075  Negative charged surface: 72.619  Volume: 212.125
  Hydrophobic surface: 356.918  Hydrophilic surface: 102.776
 
 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:


MMs02890667
PUBCHEM-ZINC02507926