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PUBCHEM-ZINC05123905

 MMsINC code: MMs03205486
Type: Neutral
Formula: C17H11Cl2NO3
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C(/C#N)\C(OCC=C)=O
InChI:   InChI=1/C17H11Cl2NO3/c1-2-8-22-17(21)11(10-20)9-12-6-7-15(23-12)13-4-3-5-14(18)16(13)19/h2-7,9H,1,8H2/b11-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.185 g/mol  logS: -6.77095  SlogP: 4.88958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106419  Sterimol/B1: 2.13258  Sterimol/B2: 2.52748  Sterimol/B3: 4.54377
  Sterimol/B4: 9.68536  Sterimol/L: 15.4581 
 
 Surface and Volume Properties
  Accessible surface: 556.215  Positive charged surface: 227.987  Negative charged surface: 328.228  Volume: 303.875
  Hydrophobic surface: 389.344  Hydrophilic surface: 166.871
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.