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PUBCHEM-ZINC05457106

 MMsINC code: MMs03275164
Type: Neutral
Formula: C11H20N2O4
SMILES:   OC1(CCC1NC(=O)C(N)C(C)C)CC(O)=O
InChI:   InChI=1/C11H20N2O4/c1-6(2)9(12)10(16)13-7-3-4-11(7,17)5-8(14)15/h6-7,9,17H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)/t7-,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.291 g/mol  logS: -0.41282  SlogP: -0.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956737  Sterimol/B1: 2.56263  Sterimol/B2: 2.89905  Sterimol/B3: 3.56685
  Sterimol/B4: 6.39599  Sterimol/L: 13.1942 
 
 Surface and Volume Properties
  Accessible surface: 465.295  Positive charged surface: 247.328  Negative charged surface: 119.927  Volume: 233.375
  Hydrophobic surface: 235.787  Hydrophilic surface: 229.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.