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NCID-ZINC05618522

 MMsINC code: MMs02480903
Type: Neutral
Formula: C25H15ClO6
SMILES:   Clc1ccc(cc1)C(C=1C(Oc2c(cccc2)C=1O)=O)C=1C(Oc2c(cccc2)C=1O)=
O
InChI:   InChI=1/C25H15ClO6/c26-14-11-9-13(10-12-14)19(20-22(27)15-5-1-3-7-17(15)31-24(20)29)21-23(28)16-6-2-4-8-18(16)32-25(21)30/h1-12,19,27-28H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.842 g/mol  logS: -7.75702  SlogP: 5.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215988  Sterimol/B1: 2.66523  Sterimol/B2: 2.75494  Sterimol/B3: 6.5857
  Sterimol/B4: 10.9317  Sterimol/L: 14.397 
 
 Surface and Volume Properties
  Accessible surface: 629.601  Positive charged surface: 302.729  Negative charged surface: 326.871  Volume: 378.125
  Hydrophobic surface: 511.713  Hydrophilic surface: 117.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.