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NCID-ZINC01691083

 MMsINC code: MMs02323233
Type: Neutral
Formula: C4H4Cl3NO3
SMILES:   ClC(Cl)(Cl)C(=O)NCC(O)=O
InChI:   InChI=1/C4H4Cl3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

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Potential Energy
Epot(MMFF94)=40.8434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.439 g/mol  logS: -2.16671  SlogP: 0.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697673  Sterimol/B1: 2.82615  Sterimol/B2: 3.51607  Sterimol/B3: 3.51611
  Sterimol/B4: 4.00855  Sterimol/L: 11.6183 
 
 Surface and Volume Properties
  Accessible surface: 356.959  Positive charged surface: 103.282  Negative charged surface: 253.676  Volume: 149.375
  Hydrophobic surface: 35.3308  Hydrophilic surface: 321.6282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02323234
NCID-ZINC01691083