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ALFAAESAR-ZINC02572189

 MMsINC code: MMs00023953
Type: Ionized
Formula: C7H11N2O5-
SMILES:   O(CC)C(=O)NC(CC(=O)N)C(=O)[O-]
InChI:   InChI=1/C7H12N2O5/c1-2-14-7(13)9-4(6(11)12)3-5(8)10/h4H,2-3H2,1H3,(H2,8,10)(H,9,13)(H,11,12)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.14127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: -0.58391  SlogP: -2.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959362  Sterimol/B1: 2.59272  Sterimol/B2: 3.61217  Sterimol/B3: 4.31493
  Sterimol/B4: 4.8477  Sterimol/L: 11.9436 
 
 Surface and Volume Properties
  Accessible surface: 396.986  Positive charged surface: 238.798  Negative charged surface: 158.187  Volume: 173.375
  Hydrophobic surface: 152.777  Hydrophilic surface: 244.209
 
 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:


MMs00023952
ALFAAESAR-ZINC02572189