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CHEMDIV-ZINC04910222

 MMsINC code: MMs00964238
Type: Neutral
Formula: C24H28ClNO3
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OC3CCCCCCC3)=O)c2C)C1
InChI:   InChI=1/C24H28ClNO3/c1-15-22-20(13-17(14-21(22)27)16-9-11-18(25)12-10-16)26-23(15)24(28)29-19-7-5-3-2-4-6-8-19/h9-12,17,19,26H,2-8,13-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.945 g/mol  logS: -5.98664  SlogP: 6.15889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529173  Sterimol/B1: 2.07419  Sterimol/B2: 3.33528  Sterimol/B3: 4.5338
  Sterimol/B4: 8.0209  Sterimol/L: 20.6849 
 
 Surface and Volume Properties
  Accessible surface: 689.539  Positive charged surface: 417.546  Negative charged surface: 271.993  Volume: 395.5
  Hydrophobic surface: 598.872  Hydrophilic surface: 90.667
 
 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.