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NCID-ZINC01669836

 MMsINC code: MMs02305918
Type: Ionized
Formula: C10H13NO6-2
SMILES:   O=C(C(CC(NC(=O)C)(C(=O)[O-])C(=O)[O-])C)C
InChI:   InChI=1/C10H15NO6/c1-5(6(2)12)4-10(8(14)15,9(16)17)11-7(3)13/h5H,4H2,1-3H3,(H,11,13)(H,14,15)(H,16,17)/p-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=73.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.215 g/mol  logS: -0.90722  SlogP: -3.0237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180021  Sterimol/B1: 2.33658  Sterimol/B2: 3.46361  Sterimol/B3: 4.54841
  Sterimol/B4: 5.84327  Sterimol/L: 12.255 
 
 Surface and Volume Properties
  Accessible surface: 424.188  Positive charged surface: 210.669  Negative charged surface: 213.519  Volume: 213.75
  Hydrophobic surface: 223.434  Hydrophilic surface: 200.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02305917
NCID-ZINC01669836