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NCID-ZINC04769449

 MMsINC code: MMs02402227
Type: Ionized
Formula: C11H18NO2-
SMILES:   O=C([O-])C1(N)CC2CCC1(C)C2(C)C
InChI:   InChI=1/C11H19NO2/c1-9(2)7-4-5-10(9,3)11(12,6-7)8(13)14/h7H,4-6,12H2,1-3H3,(H,13,14)/p-1/t7-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=94.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.34127  SlogP: 0.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.596454  Sterimol/B1: 3.46395  Sterimol/B2: 3.85768  Sterimol/B3: 4.36919
  Sterimol/B4: 4.50917  Sterimol/L: 10.0296 
 
 Surface and Volume Properties
  Accessible surface: 364.589  Positive charged surface: 233.643  Negative charged surface: 130.946  Volume: 199.625
  Hydrophobic surface: 223.71  Hydrophilic surface: 140.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02402226
NCID-ZINC04769449