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ENAMINE-ZINC03307404

 MMsINC code: MMs01361976
Type: Neutral
Formula: C29H27NO7S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)COC(=O)c1oc2c(cccc2)c1COc1
ccccc1
InChI:   InChI=1/C29H27NO7S/c31-26(21-13-15-23(16-14-21)38(33,34)30-17-7-2-8-18-30)20-36-29(32)28-25(19-35-22-9-3-1-4-10-22)24-11-5-6-12-27(24)37-28/h1,3-6,9-16H,2,7-8,17-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.601 g/mol  logS: -7.9501  SlogP: 5.4925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355202  Sterimol/B1: 2.54733  Sterimol/B2: 4.02929  Sterimol/B3: 4.30838
  Sterimol/B4: 12.0676  Sterimol/L: 22.4289 
 
 Surface and Volume Properties
  Accessible surface: 863.206  Positive charged surface: 503.167  Negative charged surface: 354.335  Volume: 484.625
  Hydrophobic surface: 721.293  Hydrophilic surface: 141.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.