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PUBCHEM-ZINC05675878

 MMsINC code: MMs03344030
Type: Neutral
Formula: C17H10Cl3NO3
SMILES:   Clc1cc(Cl)ccc1C(OCc1noc(c1)-c1ccc(Cl)cc1)=O
InChI:   InChI=1/C17H10Cl3NO3/c18-11-3-1-10(2-4-11)16-8-13(21-24-16)9-23-17(22)14-6-5-12(19)7-15(14)20/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=80.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.63 g/mol  logS: -6.93183  SlogP: 5.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00262634  Sterimol/B1: 2.37425  Sterimol/B2: 2.37583  Sterimol/B3: 4.41682
  Sterimol/B4: 6.14486  Sterimol/L: 17.5379 
 
 Surface and Volume Properties
  Accessible surface: 590.899  Positive charged surface: 212.05  Negative charged surface: 378.85  Volume: 312.75
  Hydrophobic surface: 530.559  Hydrophilic surface: 60.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.