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IBS-ZINC02090714

 MMsINC code: MMs01782173
Type: Neutral
Formula: C28H31NO8S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(Oc1cc2OC(C)=C(C(=O)c2cc1)c1cc2OCCOc2
cc1)=O)C
InChI:   InChI=1/C28H31NO8S/c1-16-24(17-6-9-21-23(14-17)34-12-11-33-21)25(30)19-8-7-18(15-22(19)35-16)36-26(31)20(10-13-38-5)29-27(32)37-28(2,3)4/h6-9,14-15,20H,10-13H2,1-5H3,(H,29,32)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.621 g/mol  logS: -7.58587  SlogP: 5.0159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403158  Sterimol/B1: 2.23664  Sterimol/B2: 5.91962  Sterimol/B3: 6.02999
  Sterimol/B4: 7.01731  Sterimol/L: 24.4113 
 
 Surface and Volume Properties
  Accessible surface: 864.435  Positive charged surface: 557.759  Negative charged surface: 306.676  Volume: 494.5
  Hydrophobic surface: 660.207  Hydrophilic surface: 204.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.