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PUBCHEM-ZINC06255954

 MMsINC code: MMs03641404
Type: Neutral
Formula: C11H22N2O4
SMILES:   O(CCCNC(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C11H22N2O4/c1-8(2)7-9(10(14)15)13-11(16)12-5-4-6-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=3.57156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: -1.504  SlogP: 0.8214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538124  Sterimol/B1: 2.52311  Sterimol/B2: 2.564  Sterimol/B3: 4.18811
  Sterimol/B4: 7.40849  Sterimol/L: 16.4952 
 
 Surface and Volume Properties
  Accessible surface: 521.537  Positive charged surface: 398.47  Negative charged surface: 123.067  Volume: 245.875
  Hydrophobic surface: 331.342  Hydrophilic surface: 190.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03641405
PUBCHEM-ZINC06255954