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OTAVA-ZINC01292171

 MMsINC code: MMs02560569
Type: Neutral
Formula: C28H27NO8S
SMILES:   S(=O)(=O)(NCC(OC1=C(Oc2c(C1=O)c(cc(c2)C)C)c1cc(OC)c(OC)cc1)=
O)c1ccc(cc1)C
InChI:   InChI=1/C28H27NO8S/c1-16-6-9-20(10-7-16)38(32,33)29-15-24(30)37-28-26(31)25-18(3)12-17(2)13-23(25)36-27(28)19-8-11-21(34-4)22(14-19)35-5/h6-14,29H,15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.589 g/mol  logS: -8.08552  SlogP: 4.09466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836239  Sterimol/B1: 3.44223  Sterimol/B2: 5.34234  Sterimol/B3: 6.25234
  Sterimol/B4: 6.63478  Sterimol/L: 20.6486 
 
 Surface and Volume Properties
  Accessible surface: 828.658  Positive charged surface: 532.438  Negative charged surface: 296.22  Volume: 484.25
  Hydrophobic surface: 677.813  Hydrophilic surface: 150.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.