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NCID-ZINC03589715

 MMsINC code: MMs02380619
Type: Neutral
Formula: C13H14N2O6
SMILES:   O1NC(=O)CC1C(NC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C13H14N2O6/c16-10-6-9(21-15-10)11(12(17)18)14-13(19)20-7-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,14,19)(H,15,16)(H,17,18)/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.263 g/mol  logS: -2.06156  SlogP: 0.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661256  Sterimol/B1: 2.92931  Sterimol/B2: 3.04854  Sterimol/B3: 4.21399
  Sterimol/B4: 4.90625  Sterimol/L: 17.0917 
 
 Surface and Volume Properties
  Accessible surface: 522.21  Positive charged surface: 302.707  Negative charged surface: 219.503  Volume: 254.125
  Hydrophobic surface: 284.206  Hydrophilic surface: 238.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02380620
NCID-ZINC03589715