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PUBCHEM-ZINC06170028

MMsINC code: MMs03578347

Type: Neutral
Formula: C20H23ClN2O6
SMILES:   Clc1ccc(OCC(=O)NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C20H23ClN2O6/c1-26-16-10-13(11-17(27-2)19(16)28-3)20(25)23-9-8-22-18(24)12-29-15-6-4-14(21)5-7-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.865 g/mol  logS: -4.43373  SlogP: 2.2908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00799503  Sterimol/B1: 2.01488  Sterimol/B2: 2.58647  Sterimol/B3: 3.10659
  Sterimol/B4: 9.11612  Sterimol/L: 24.1817 
 
 Surface and Volume Properties
  Accessible surface: 744.743  Positive charged surface: 509.536  Negative charged surface: 235.206  Volume: 384.125
  Hydrophobic surface: 622.903  Hydrophilic surface: 121.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.