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CHEMBLOCK-ZINC04733202

 MMsINC code: MMs00575168
Type: Neutral
Formula: C22H18ClNO4
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1C(O)c1ccccc1
InChI:   InChI=1/C22H18ClNO4/c23-16-8-6-15(7-9-16)22(26)24-18-13-20-19(27-10-11-28-20)12-17(18)21(25)14-4-2-1-3-5-14/h1-9,12-13,21,25H,10-11H2,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.842 g/mol  logS: -5.87768  SlogP: 4.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118157  Sterimol/B1: 2.30579  Sterimol/B2: 2.37431  Sterimol/B3: 5.82678
  Sterimol/B4: 8.75023  Sterimol/L: 17.4512 
 
 Surface and Volume Properties
  Accessible surface: 624.182  Positive charged surface: 331.081  Negative charged surface: 293.1  Volume: 357.875
  Hydrophobic surface: 538.305  Hydrophilic surface: 85.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.