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ASINEX-ZINC03882402

 MMsINC code: MMs00291674
Type: Ionized
Formula: C7H18NO+
SMILES:   OCCC[NH2+]CC(C)C
InChI:   InChI=1/C7H17NO/c1-7(2)6-8-4-3-5-9/h7-9H,3-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.81595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.06307  SlogP: -0.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687146  Sterimol/B1: 2.44502  Sterimol/B2: 2.76025  Sterimol/B3: 3.04734
  Sterimol/B4: 4.44267  Sterimol/L: 12.6993 
 
 Surface and Volume Properties
  Accessible surface: 372.329  Positive charged surface: 306.404  Negative charged surface: 65.9249  Volume: 157.875
  Hydrophobic surface: 257.987  Hydrophilic surface: 114.342
 
 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:


MMs00291673
ASINEX-ZINC03882402