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NCID-ZINC01765709

 MMsINC code: MMs02369573
Type: Ionized
Formula: C7H16NO+
SMILES:   OC1CCCCC1[NH2+]C
InChI:   InChI=1/C7H15NO/c1-8-6-4-2-3-5-7(6)9/h6-9H,2-5H2,1H3/p+1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=14.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.08647  SlogP: -0.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153074  Sterimol/B1: 2.61112  Sterimol/B2: 3.14457  Sterimol/B3: 3.65658
  Sterimol/B4: 4.74417  Sterimol/L: 10.2439 
 
 Surface and Volume Properties
  Accessible surface: 326.579  Positive charged surface: 287.201  Negative charged surface: 39.3775  Volume: 147.125
  Hydrophobic surface: 236.753  Hydrophilic surface: 89.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02369572
NCID-ZINC01765709