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BACHEM-ZINC02522588

 MMsINC code: MMs00483380
Type: Neutral
Formula: C7H12N2O6
SMILES:   OC(=O)C(NC(=O)C(N)CO)CC(O)=O
InChI:   InChI=1/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.181 g/mol  logS: 0.87447  SlogP: -2.6499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153067  Sterimol/B1: 2.76313  Sterimol/B2: 3.94683  Sterimol/B3: 4.4605
  Sterimol/B4: 5.08961  Sterimol/L: 11.3461 
 
 Surface and Volume Properties
  Accessible surface: 407.625  Positive charged surface: 267.678  Negative charged surface: 139.947  Volume: 182.375
  Hydrophobic surface: 97.1802  Hydrophilic surface: 310.4448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00483381
BACHEM-ZINC02522588