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IBS-ZINC02352518

 MMsINC code: MMs01840822
Type: Neutral
Formula: C20H17Cl2NO4
SMILES:   Clc1cc(ccc1Cl)\C=C/1\Oc2c(ccc(O)c2CN2CCOCC2)C\1=O
InChI:   InChI=1/C20H17Cl2NO4/c21-15-3-1-12(9-16(15)22)10-18-19(25)13-2-4-17(24)14(20(13)27-18)11-23-5-7-26-8-6-23/h1-4,9-10,24H,5-8,11H2/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.265 g/mol  logS: -5.81805  SlogP: 4.4138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850631  Sterimol/B1: 2.95666  Sterimol/B2: 4.27595  Sterimol/B3: 4.55945
  Sterimol/B4: 6.30458  Sterimol/L: 17.4358 
 
 Surface and Volume Properties
  Accessible surface: 615.944  Positive charged surface: 356.867  Negative charged surface: 259.077  Volume: 348.75
  Hydrophobic surface: 530.716  Hydrophilic surface: 85.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01840823
IBS-ZINC02352518