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NCID-ZINC01691082

 MMsINC code: MMs02323231
Type: Neutral
Formula: C5H6Cl3NO3
SMILES:   ClC(Cl)(Cl)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C5H6Cl3NO3/c1-2(3(10)11)9-4(12)5(6,7)8/h2H,1H3,(H,9,12)(H,10,11)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.466 g/mol  logS: -2.49392  SlogP: 1.3658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127422  Sterimol/B1: 2.25118  Sterimol/B2: 3.44236  Sterimol/B3: 3.4678
  Sterimol/B4: 5.55784  Sterimol/L: 11.3802 
 
 Surface and Volume Properties
  Accessible surface: 378.621  Positive charged surface: 119.945  Negative charged surface: 258.677  Volume: 167.75
  Hydrophobic surface: 62.1079  Hydrophilic surface: 316.5131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02323232
NCID-ZINC01691082