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IBS-ZINC02197657

 MMsINC code: MMs01799392
Type: Neutral
Formula: C16H12Cl3NO2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC1ONC(=C1)c1ccccc1
InChI:   InChI=1/C16H12Cl3NO2/c17-12-7-14(19)16(8-13(12)18)21-9-11-6-15(20-22-11)10-4-2-1-3-5-10/h1-8,11,20H,9H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.636 g/mol  logS: -5.96617  SlogP: 4.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468083  Sterimol/B1: 2.87421  Sterimol/B2: 3.8585  Sterimol/B3: 4.43403
  Sterimol/B4: 5.60571  Sterimol/L: 17.9176 
 
 Surface and Volume Properties
  Accessible surface: 577.951  Positive charged surface: 230.177  Negative charged surface: 347.773  Volume: 299.75
  Hydrophobic surface: 516.71  Hydrophilic surface: 61.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.