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NCID-ZINC01691712

 MMsINC code: MMs02323721
Type: Ionized
Formula: C9H20NO+
SMILES:   OC(C[NH+]1C(CCC1C)C)C
InChI:   InChI=1/C9H19NO/c1-7-4-5-8(2)10(7)6-9(3)11/h7-9,11H,4-6H2,1-3H3/p+1/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.79551  SlogP: -0.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171078  Sterimol/B1: 2.41562  Sterimol/B2: 2.4251  Sterimol/B3: 3.83419
  Sterimol/B4: 6.852  Sterimol/L: 10.7722 
 
 Surface and Volume Properties
  Accessible surface: 377.089  Positive charged surface: 301.254  Negative charged surface: 75.8349  Volume: 183.75
  Hydrophobic surface: 279.893  Hydrophilic surface: 97.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02323720
NCID-ZINC01691712