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CHEMDIV-ZINC05548288

 MMsINC code: MMs00996658
Type: Neutral
Formula: C25H27ClO3
SMILES:   Clc1cc2c(OC(=O)C(CCCCCC)=C2C)cc1OC\C=C\c1ccccc1
InChI:   InChI=1/C25H27ClO3/c1-3-4-5-9-14-20-18(2)21-16-22(26)24(17-23(21)29-25(20)27)28-15-10-13-19-11-7-6-8-12-19/h6-8,10-13,16-17H,3-5,9,14-15H2,1-2H3/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.941 g/mol  logS: -8.75284  SlogP: 7.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295783  Sterimol/B1: 2.28156  Sterimol/B2: 2.79737  Sterimol/B3: 5.43807
  Sterimol/B4: 6.82271  Sterimol/L: 25.1336 
 
 Surface and Volume Properties
  Accessible surface: 749.27  Positive charged surface: 432.598  Negative charged surface: 316.672  Volume: 407.75
  Hydrophobic surface: 651.125  Hydrophilic surface: 98.145
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.