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NCID-ZINC04769449

 MMsINC code: MMs02402226
Type: Neutral
Formula: C11H19NO2
SMILES:   OC(=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)/t7-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=96.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.278 g/mol  logS: -2.08082  SlogP: 1.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.548176  Sterimol/B1: 3.2882  Sterimol/B2: 3.86167  Sterimol/B3: 4.34022
  Sterimol/B4: 4.67397  Sterimol/L: 10.2495 
 
 Surface and Volume Properties
  Accessible surface: 369.373  Positive charged surface: 258.697  Negative charged surface: 110.677  Volume: 200.25
  Hydrophobic surface: 214.357  Hydrophilic surface: 155.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02402227
NCID-ZINC04769449