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CHEMSTAR-ZINC02669686

 MMsINC code: MMs01081777
Type: Neutral
Formula: C18H15Cl2NO3
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C(\C#N)/C(OC(CC)C)=O
InChI:   InChI=1/C18H15Cl2NO3/c1-3-11(2)23-18(22)12(10-21)8-14-5-7-17(24-14)15-6-4-13(19)9-16(15)20/h4-9,11H,3H2,1-2H3/b12-8+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.228 g/mol  logS: -7.13091  SlogP: 5.50208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665008  Sterimol/B1: 2.30422  Sterimol/B2: 3.74572  Sterimol/B3: 5.60848
  Sterimol/B4: 6.7538  Sterimol/L: 17.596 
 
 Surface and Volume Properties
  Accessible surface: 619.333  Positive charged surface: 297.93  Negative charged surface: 321.403  Volume: 323.125
  Hydrophobic surface: 495.636  Hydrophilic surface: 123.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.