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NCID-ZINC05124394

 MMsINC code: MMs02443576
Type: Ionized
Formula: C9H11NO5-2
SMILES:   O=C1NC(C(=O)[O-])C(C(C)C)C1C(=O)[O-]
InChI:   InChI=1/C9H13NO5/c1-3(2)4-5(8(12)13)7(11)10-6(4)9(14)15/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=39.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -1.61499  SlogP: -3.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.453847  Sterimol/B1: 3.20989  Sterimol/B2: 4.40351  Sterimol/B3: 4.62225
  Sterimol/B4: 5.80591  Sterimol/L: 8.83957 
 
 Surface and Volume Properties
  Accessible surface: 374.827  Positive charged surface: 176.695  Negative charged surface: 198.132  Volume: 183
  Hydrophobic surface: 120.202  Hydrophilic surface: 254.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02443575
NCID-ZINC05124394