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CHEMBRIDGE-ZINC04402445

 MMsINC code: MMs00769191
Type: Ionized
Formula: C7H16NO+
SMILES:   OCC1[NH2+]CCCCC1
InChI:   InChI=1/C7H15NO/c9-6-7-4-2-1-3-5-8-7/h7-9H,1-6H2/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.08647  SlogP: -0.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174788  Sterimol/B1: 2.55545  Sterimol/B2: 3.34872  Sterimol/B3: 3.62042
  Sterimol/B4: 4.20698  Sterimol/L: 9.91124 
 
 Surface and Volume Properties
  Accessible surface: 323.612  Positive charged surface: 285.508  Negative charged surface: 38.1047  Volume: 145.875
  Hydrophobic surface: 251.868  Hydrophilic surface: 71.744
 
 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:


MMs00769190
CHEMBRIDGE-ZINC04402445