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ENAMINE-ZINC03446727

 MMsINC code: MMs01447933
Type: Neutral
Formula: C24H26ClNO3
SMILES:   Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C24H26ClNO3/c25-19-12-10-18(11-13-19)24(14-3-4-15-24)23(28)29-16-22(27)26-21-9-5-7-17-6-1-2-8-20(17)21/h1-2,6,8,10-13,21H,3-5,7,9,14-16H2,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.929 g/mol  logS: -6.73564  SlogP: 4.98427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458089  Sterimol/B1: 3.22066  Sterimol/B2: 3.80304  Sterimol/B3: 4.57871
  Sterimol/B4: 7.609  Sterimol/L: 16.8607 
 
 Surface and Volume Properties
  Accessible surface: 675.961  Positive charged surface: 388.63  Negative charged surface: 287.331  Volume: 392.625
  Hydrophobic surface: 618.495  Hydrophilic surface: 57.466
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.