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NCID-ZINC01660253

 MMsINC code: MMs02297697
Type: Ionized
Formula: C9H16NO2+
SMILES:   O=C1CC2[NH+](C(CC2)C1CO)C
InChI:   InChI=1/C9H15NO2/c1-10-6-2-3-8(10)7(5-11)9(12)4-6/h6-8,11H,2-5H2,1H3/p+1/t6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=21.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: 0.06753  SlogP: -1.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34401  Sterimol/B1: 2.32872  Sterimol/B2: 2.61922  Sterimol/B3: 4.38298
  Sterimol/B4: 5.29301  Sterimol/L: 10.1439 
 
 Surface and Volume Properties
  Accessible surface: 348.374  Positive charged surface: 273.07  Negative charged surface: 75.3047  Volume: 173.5
  Hydrophobic surface: 246.758  Hydrophilic surface: 101.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02297696
NCID-ZINC01660253