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CHEMDIV-ZINC04911128

 MMsINC code: MMs00964670
Type: Neutral
Formula: C24H28ClNO3
SMILES:   Clc1ccccc1C1CC(=O)c2c([nH]c(C(OC3CCCCCCC3)=O)c2C)C1
InChI:   InChI=1/C24H28ClNO3/c1-15-22-20(13-16(14-21(22)27)18-11-7-8-12-19(18)25)26-23(15)24(28)29-17-9-5-3-2-4-6-10-17/h7-8,11-12,16-17,26H,2-6,9-10,13-14H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.994 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: 0.0554377  Sterimol/B1: 2.0575  Sterimol/B2: 4.47277  Sterimol/B3: 4.52652
  Sterimol/B4: 7.26718  Sterimol/L: 19.5846 
 
 Surface and Volume Properties
  Accessible surface: 684.264  Positive charged surface: 413.64  Negative charged surface: 270.624  Volume: 394.5
  Hydrophobic surface: 593.643  Hydrophilic surface: 90.621
 
 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.