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NCID-ZINC01642474

 MMsINC code: MMs02284286
Type: Neutral
Formula: C7H7ClN2O4
SMILES:   ClCC=1C(=O)NC(=O)NC=1CC(O)=O
InChI:   InChI=1/C7H7ClN2O4/c8-2-3-4(1-5(11)12)9-7(14)10-6(3)13/h1-2H2,(H,11,12)(H2,9,10,13,14)

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Potential Energy
Epot(MMFF94)=-13.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.596 g/mol  logS: -1.36448  SlogP: -0.2066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143101  Sterimol/B1: 2.81569  Sterimol/B2: 4.00298  Sterimol/B3: 4.16837
  Sterimol/B4: 5.28991  Sterimol/L: 10.3389 
 
 Surface and Volume Properties
  Accessible surface: 367.112  Positive charged surface: 182.451  Negative charged surface: 184.661  Volume: 166.5
  Hydrophobic surface: 59.0974  Hydrophilic surface: 308.0146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02284287
NCID-ZINC01642474