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PUBCHEM-ZINC05690044

 MMsINC code: MMs03349832
Type: Neutral
Formula: C17H13Cl2NO3
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C(/C#N)\C(OC(C)C)=O
InChI:   InChI=1/C17H13Cl2NO3/c1-10(2)22-17(21)11(9-20)7-13-4-6-16(23-13)14-8-12(18)3-5-15(14)19/h3-8,10H,1-2H3/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.201 g/mol  logS: -6.92914  SlogP: 5.11198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180874  Sterimol/B1: 2.37929  Sterimol/B2: 3.48267  Sterimol/B3: 6.20474
  Sterimol/B4: 9.00166  Sterimol/L: 14.4906 
 
 Surface and Volume Properties
  Accessible surface: 549.075  Positive charged surface: 247.056  Negative charged surface: 302.019  Volume: 308
  Hydrophobic surface: 415.256  Hydrophilic surface: 133.819
 
 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.