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CHEMDIV-ZINC03913405

 MMsINC code: MMs00921398
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(C(N)C(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=58.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.30573  SlogP: -1.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146729  Sterimol/B1: 2.29772  Sterimol/B2: 3.43855  Sterimol/B3: 4.21855
  Sterimol/B4: 5.47962  Sterimol/L: 11.8723 
 
 Surface and Volume Properties
  Accessible surface: 421.194  Positive charged surface: 288.316  Negative charged surface: 132.878  Volume: 207
  Hydrophobic surface: 173.432  Hydrophilic surface: 247.762
 
 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


MMs00921399
CHEMDIV-ZINC03913405