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PUBCHEM-ZINC01545062

 MMsINC code: MMs02814138
Type: Tautomer
Formula: C10H15ClN2O5
SMILES:   Cl\C(=C/C(O)=O)\C(NC(=O)C(N)C(C)C)C(O)=O
InChI:   InChI=1/C10H15ClN2O5/c1-4(2)7(12)9(16)13-8(10(17)18)5(11)3-6(14)15/h3-4,7-8H,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/b5-3+/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.692 g/mol  logS: -1.51355  SlogP: -0.1447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122535  Sterimol/B1: 2.43881  Sterimol/B2: 3.79195  Sterimol/B3: 4.14521
  Sterimol/B4: 5.80402  Sterimol/L: 13.5194 
 
 Surface and Volume Properties
  Accessible surface: 466.759  Positive charged surface: 264.67  Negative charged surface: 202.089  Volume: 235.875
  Hydrophobic surface: 196.509  Hydrophilic surface: 270.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02814137
PUBCHEM-ZINC01545062