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NCID-ZINC01579814

 MMsINC code: MMs02237537
Type: Neutral
Formula: C6H6Cl3NO3
SMILES:   ClC(Cl)(Cl)C(=O)NC(C=C)C(O)=O
InChI:   InChI=1/C6H6Cl3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h2-3H,1H2,(H,10,13)(H,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.477 g/mol  logS: -2.66294  SlogP: 1.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15236  Sterimol/B1: 2.48352  Sterimol/B2: 3.05012  Sterimol/B3: 3.86893
  Sterimol/B4: 5.88588  Sterimol/L: 11.0279 
 
 Surface and Volume Properties
  Accessible surface: 402.295  Positive charged surface: 123.764  Negative charged surface: 278.531  Volume: 180.75
  Hydrophobic surface: 67.5195  Hydrophilic surface: 334.7755
 
 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


MMs02237538
NCID-ZINC01579814