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CHEMBRIDGE-ZINC01747776

 MMsINC code: MMs00695355
Type: Neutral
Formula: C22H21Cl2NO3
SMILES:   Clc1cc(Cl)ccc1C1=COc2c(ccc(O)c2CN2CCCCC2C)C1=O
InChI:   InChI=1/C22H21Cl2NO3/c1-13-4-2-3-9-25(13)11-17-20(26)8-7-16-21(27)18(12-28-22(16)17)15-6-5-14(23)10-19(15)24/h5-8,10,12-13,26H,2-4,9,11H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.32 g/mol  logS: -6.31872  SlogP: 5.956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119875  Sterimol/B1: 2.25628  Sterimol/B2: 4.32048  Sterimol/B3: 6.17106
  Sterimol/B4: 6.58026  Sterimol/L: 17.1582 
 
 Surface and Volume Properties
  Accessible surface: 633.821  Positive charged surface: 343.264  Negative charged surface: 290.557  Volume: 373.375
  Hydrophobic surface: 547.013  Hydrophilic surface: 86.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00695356
CHEMBRIDGE-ZINC01747776