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PUBCHEM-ZINC02142507

 MMsINC code: MMs02876316
Type: Neutral
Formula: C17H12Cl2O
SMILES:   Clc1cc(Cl)ccc1\C=C\C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H12Cl2O/c18-15-9-7-14(17(19)12-15)8-11-16(20)10-6-13-4-2-1-3-5-13/h1-12H/b10-6+,11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.188 g/mol  logS: -5.93791  SlogP: 5.2891  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.02088e-07  Sterimol/B1: 2.09958  Sterimol/B2: 2.10072  Sterimol/B3: 3.26029
  Sterimol/B4: 5.86463  Sterimol/L: 18.1953 
 
 Surface and Volume Properties
  Accessible surface: 556.466  Positive charged surface: 202.354  Negative charged surface: 354.111  Volume: 282.25
  Hydrophobic surface: 520.776  Hydrophilic surface: 35.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.