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PUBCHEM-ZINC03059635

 MMsINC code: MMs02987904
Type: Neutral
Formula: C35H33ClN2O5
SMILES:   Clc1ccc(cc1)CN1c2c(O\C(=C\c3ccc(cc3)C(=O)NCCc3cc(OCC)c(OCC)c
c3)\C1=O)cccc2
InChI:   InChI=1/C35H33ClN2O5/c1-3-41-31-18-13-25(21-32(31)42-4-2)19-20-37-34(39)27-14-9-24(10-15-27)22-33-35(40)38(23-26-11-16-28(36)17-12-26)29-7-5-6-8-30(29)43-33/h5-18,21-22H,3-4,19-20,23H2,1-2H3,(H,37,39)/b33-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 597.111 g/mol  logS: -9.57255  SlogP: 7.34297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291048  Sterimol/B1: 3.05887  Sterimol/B2: 4.45405  Sterimol/B3: 5.41095
  Sterimol/B4: 9.08189  Sterimol/L: 25.1027 
 
 Surface and Volume Properties
  Accessible surface: 985.598  Positive charged surface: 587.701  Negative charged surface: 397.897  Volume: 567
  Hydrophobic surface: 865.236  Hydrophilic surface: 120.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.