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NCID-ZINC02043705

 MMsINC code: MMs02379410
Type: Ionized
Formula: C9H20NO+
SMILES:   OCCC[NH+]1CCCCC1C
InChI:   InChI=1/C9H19NO/c1-9-5-2-3-6-10(9)7-4-8-11/h9,11H,2-8H2,1H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=13.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.54463  SlogP: -0.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111746  Sterimol/B1: 2.14793  Sterimol/B2: 2.69887  Sterimol/B3: 3.23382
  Sterimol/B4: 6.72736  Sterimol/L: 11.8626 
 
 Surface and Volume Properties
  Accessible surface: 384.606  Positive charged surface: 318.723  Negative charged surface: 65.8825  Volume: 183.5
  Hydrophobic surface: 302.199  Hydrophilic surface: 82.407
 
 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:


MMs02379409
NCID-ZINC02043705