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ENAMINE-ZINC03216026

 MMsINC code: MMs01310053
Type: Neutral
Formula: C33H29ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(=O)N(CC)c2c3c(ccc2
)cccc3)=O)c1C
InChI:   InChI=1/C33H29ClN2O5/c1-4-35(29-11-7-9-22-8-5-6-10-26(22)29)31(37)20-41-32(38)19-27-21(2)36(30-17-16-25(40-3)18-28(27)30)33(39)23-12-14-24(34)15-13-23/h5-18H,4,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.057 g/mol  logS: -9.36079  SlogP: 6.59219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511952  Sterimol/B1: 2.56052  Sterimol/B2: 5.96846  Sterimol/B3: 6.85242
  Sterimol/B4: 8.60453  Sterimol/L: 22.4746 
 
 Surface and Volume Properties
  Accessible surface: 887.683  Positive charged surface: 488.827  Negative charged surface: 388.851  Volume: 532.375
  Hydrophobic surface: 777.265  Hydrophilic surface: 110.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.