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IBS-ZINC02424445

 MMsINC code: MMs01859598
Type: Ionized
Formula: C9H17N2O4-
SMILES:   O(CCNC(=O)NC(C(C)C)C(=O)[O-])C
InChI:   InChI=1/C9H18N2O4/c1-6(2)7(8(12)13)11-9(14)10-4-5-15-3/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=4.82563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.245 g/mol  logS: -0.73401  SlogP: -1.2935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975751  Sterimol/B1: 2.64027  Sterimol/B2: 2.89254  Sterimol/B3: 4.69164
  Sterimol/B4: 5.44756  Sterimol/L: 13.5277 
 
 Surface and Volume Properties
  Accessible surface: 449.214  Positive charged surface: 328.144  Negative charged surface: 121.071  Volume: 212
  Hydrophobic surface: 283.392  Hydrophilic surface: 165.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01859597
IBS-ZINC02424445