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NCID-ZINC05464994

 MMsINC code: MMs02464889
Type: Neutral
Formula: C11H18N2O3
SMILES:   OC(=O)CCN1CC(C)=C(CC1C(=O)N)C
InChI:   InChI=1/C11H18N2O3/c1-7-5-9(11(12)16)13(6-8(7)2)4-3-10(14)15/h9H,3-6H2,1-2H3,(H2,12,16)(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.52868  SlogP: 0.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085598  Sterimol/B1: 2.57595  Sterimol/B2: 3.50983  Sterimol/B3: 4.48689
  Sterimol/B4: 5.78807  Sterimol/L: 12.9786 
 
 Surface and Volume Properties
  Accessible surface: 445.514  Positive charged surface: 305.61  Negative charged surface: 139.904  Volume: 217.5
  Hydrophobic surface: 241.917  Hydrophilic surface: 203.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.