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PUBCHEM-ZINC05235492

 MMsINC code: MMs03226758
Type: Neutral
Formula: C24H19ClO3
SMILES:   Clc1cc2C3=C(CCCC3)C(Oc2cc1OCc1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C24H19ClO3/c25-21-12-20-18-10-3-4-11-19(18)24(26)28-22(20)13-23(21)27-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,12-13H,3-4,10-11,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.866 g/mol  logS: -8.4772  SlogP: 6.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081272  Sterimol/B1: 2.93742  Sterimol/B2: 2.97044  Sterimol/B3: 3.05741
  Sterimol/B4: 7.74627  Sterimol/L: 19.0225 
 
 Surface and Volume Properties
  Accessible surface: 631.827  Positive charged surface: 330.716  Negative charged surface: 290.039  Volume: 362.625
  Hydrophobic surface: 570.667  Hydrophilic surface: 61.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.