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PUBCHEM-ZINC02863745

 MMsINC code: MMs02945739
Type: Neutral
Formula: C24H26ClN3O6
SMILES:   Clc1cc(OCCC)c(OC)cc1C1NC(=O)NC(=C)C1C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C24H26ClN3O6/c1-5-10-34-19-12-16(25)15(11-18(19)32-3)21-20(13(2)26-24(31)28-21)22(29)27-17-9-7-6-8-14(17)23(30)33-4/h6-9,11-12,20-21H,2,5,10H2,1,3-4H3,(H,27,29)(H2,26,28,31)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.94 g/mol  logS: -5.58152  SlogP: 4.142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122584  Sterimol/B1: 2.93279  Sterimol/B2: 3.8437  Sterimol/B3: 6.42261
  Sterimol/B4: 7.7792  Sterimol/L: 20.124 
 
 Surface and Volume Properties
  Accessible surface: 761.45  Positive charged surface: 509.854  Negative charged surface: 251.596  Volume: 439.5
  Hydrophobic surface: 585.972  Hydrophilic surface: 175.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.