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CHEMDIV-ZINC04911764

 MMsINC code: MMs00965034
Type: Neutral
Formula: C23H26ClNO3
SMILES:   Clc1ccccc1C1CC(=O)c2c([nH]c(C(OC3CCC(CC3)C)=O)c2C)C1
InChI:   InChI=1/C23H26ClNO3/c1-13-7-9-16(10-8-13)28-23(27)22-14(2)21-19(25-22)11-15(12-20(21)26)17-5-3-4-6-18(17)24/h3-6,13,15-16,25H,7-12H2,1-2H3/t13-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.918 g/mol  logS: -5.47142  SlogP: 5.62469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648303  Sterimol/B1: 2.07999  Sterimol/B2: 3.31011  Sterimol/B3: 5.17319
  Sterimol/B4: 9.26905  Sterimol/L: 17.3019 
 
 Surface and Volume Properties
  Accessible surface: 670.063  Positive charged surface: 406.483  Negative charged surface: 263.58  Volume: 383.375
  Hydrophobic surface: 563.744  Hydrophilic surface: 106.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.