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ACROSORGANICS-ZINC01529193

 MMsINC code: MMs00008823
Type: Ionized
Formula: C9H15N2O5-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)N)C(=O)[O-]
InChI:   InChI=1/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=6.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -1.23833  SlogP: -1.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138199  Sterimol/B1: 2.30002  Sterimol/B2: 3.89252  Sterimol/B3: 4.93492
  Sterimol/B4: 5.15116  Sterimol/L: 11.9624 
 
 Surface and Volume Properties
  Accessible surface: 436.573  Positive charged surface: 261.935  Negative charged surface: 174.639  Volume: 210.125
  Hydrophobic surface: 182.764  Hydrophilic surface: 253.809
 
 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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Parent related molecule:


MMs00008822
ACROSORGANICS-ZINC01529193