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PUBCHEM-ZINC06360523

 MMsINC code: MMs03686223
Type: Ionized
Formula: C5H5Cl3NO4-
SMILES:   ClC(Cl)(Cl)C(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C5H6Cl3NO4/c6-5(7,8)4(13)9-2(1-10)3(11)12/h2,10H,1H2,(H,9,13)(H,11,12)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.457 g/mol  logS: -2.22462  SlogP: -0.9965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191456  Sterimol/B1: 2.36714  Sterimol/B2: 3.21775  Sterimol/B3: 3.74982
  Sterimol/B4: 5.12554  Sterimol/L: 11.1169 
 
 Surface and Volume Properties
  Accessible surface: 373.8  Positive charged surface: 94.0319  Negative charged surface: 279.768  Volume: 172
  Hydrophobic surface: 61.654  Hydrophilic surface: 312.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03686222
PUBCHEM-ZINC06360523