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NIH-ZINC04040749

 MMsINC code: MMs02528694
Type: Tautomer
Formula: C26H27ClN2O5
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CCN2CCOCC2)C(=O)C/1=O)c1cc(OCC=C)
ccc1
InChI:   InChI=1/C26H27ClN2O5/c1-2-14-34-21-5-3-4-19(17-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)11-10-28-12-15-33-16-13-28/h2-9,17,23,30H,1,10-16H2/b24-22-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.964 g/mol  logS: -5.33287  SlogP: 3.7542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183183  Sterimol/B1: 2.10321  Sterimol/B2: 5.46811  Sterimol/B3: 5.57397
  Sterimol/B4: 11.8845  Sterimol/L: 15.7148 
 
 Surface and Volume Properties
  Accessible surface: 726.603  Positive charged surface: 450.21  Negative charged surface: 276.394  Volume: 444.625
  Hydrophobic surface: 535.689  Hydrophilic surface: 190.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02528691
NIH-ZINC04040749