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NCID-ZINC02014674

 MMsINC code: MMs02377453
Type: Ionized
Formula: C8H18NO+
SMILES:   OCCCC1[NH2+]CCCC1
InChI:   InChI=1/C8H17NO/c10-7-3-5-8-4-1-2-6-9-8/h8-10H,1-7H2/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.67825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.28824  SlogP: -0.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096393  Sterimol/B1: 2.57885  Sterimol/B2: 2.84383  Sterimol/B3: 3.24828
  Sterimol/B4: 4.834  Sterimol/L: 11.9159 
 
 Surface and Volume Properties
  Accessible surface: 363.229  Positive charged surface: 313.762  Negative charged surface: 49.4672  Volume: 163.75
  Hydrophobic surface: 280.003  Hydrophilic surface: 83.226
 
 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:


MMs02377452
NCID-ZINC02014674