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NCID-ZINC05124393

 MMsINC code: MMs02443574
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-/m0/s1

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Potential Energy
Epot(MMFF94)=39.7506 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: 0.201874  Sterimol/B1: 3.00678  Sterimol/B2: 3.71974  Sterimol/B3: 4.34482
  Sterimol/B4: 6.09804  Sterimol/L: 9.71952 
 
 Surface and Volume Properties
  Accessible surface: 374.149  Positive charged surface: 184.77  Negative charged surface: 189.379  Volume: 183.375
  Hydrophobic surface: 123.431  Hydrophilic surface: 250.718
 
 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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MMs02443573
NCID-ZINC05124393