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PUBCHEM-ZINC03812859

 MMsINC code: MMs03076950
Type: Neutral
Formula: C25H23ClN2O7
SMILES:   Clc1ccc(OC(C(OC(COC(=O)c2cccnc2)COC(=O)c2cccnc2)=O)(C)C)cc1
InChI:   InChI=1/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.919 g/mol  logS: -5.068  SlogP: 3.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109773  Sterimol/B1: 2.45037  Sterimol/B2: 5.43387  Sterimol/B3: 6.39541
  Sterimol/B4: 9.96847  Sterimol/L: 18.9312 
 
 Surface and Volume Properties
  Accessible surface: 783.836  Positive charged surface: 460.965  Negative charged surface: 322.871  Volume: 444.75
  Hydrophobic surface: 632.788  Hydrophilic surface: 151.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.