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ACROSORGANICS-ZINC02560679

 MMsINC code: MMs00014354
Type: Ionized
Formula: C8H15N2O4-
SMILES:   O(C(C)(C)C)C(=O)NC(CN)C(=O)[O-]
InChI:   InChI=1/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=12.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -0.76921  SlogP: -1.4117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121947  Sterimol/B1: 2.06422  Sterimol/B2: 3.90701  Sterimol/B3: 4.54156
  Sterimol/B4: 4.78866  Sterimol/L: 12.3228 
 
 Surface and Volume Properties
  Accessible surface: 415.381  Positive charged surface: 271.866  Negative charged surface: 143.516  Volume: 192.375
  Hydrophobic surface: 201.149  Hydrophilic surface: 214.232
 
 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:


MMs00014353
ACROSORGANICS-ZINC02560679