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PUBCHEM-ZINC05191506

 MMsINC code: MMs03222337
Type: Ionized
Formula: C6H14NO+
SMILES:   OCCC1[NH2+]CCC1
InChI:   InChI=1/C6H13NO/c8-5-3-6-2-1-4-7-6/h6-8H,1-5H2/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: 0.1153  SlogP: -0.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2076  Sterimol/B1: 2.46197  Sterimol/B2: 3.14905  Sterimol/B3: 3.64628
  Sterimol/B4: 3.88319  Sterimol/L: 9.8741 
 
 Surface and Volume Properties
  Accessible surface: 310.164  Positive charged surface: 264.671  Negative charged surface: 45.4932  Volume: 130.125
  Hydrophobic surface: 216.4  Hydrophilic surface: 93.764
 
 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:


MMs03222336
PUBCHEM-ZINC05191506