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CHEMDIV-ZINC03913406

 MMsINC code: MMs00921401
Type: Ionized
Formula: C9H17N2O4-
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)/p-1/t5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=40.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.245 g/mol  logS: -0.56618  SlogP: -2.4148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145888  Sterimol/B1: 2.26245  Sterimol/B2: 2.91617  Sterimol/B3: 5.06485
  Sterimol/B4: 5.08879  Sterimol/L: 11.8179 
 
 Surface and Volume Properties
  Accessible surface: 417.26  Positive charged surface: 261.84  Negative charged surface: 155.42  Volume: 206.875
  Hydrophobic surface: 197.786  Hydrophilic surface: 219.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00921400
CHEMDIV-ZINC03913406