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NCID-ZINC04576949

 MMsINC code: MMs02391463
Type: Neutral
Formula: C34H34O8
SMILES:   O(C(=O)CC)c1c(c2c(cc1COC(=O)CC)cccc2)-c1c2c(cc(COC(=O)CC)c1O
C(=O)CC)cccc2
InChI:   InChI=1/C34H34O8/c1-5-27(35)39-19-23-17-21-13-9-11-15-25(21)31(33(23)41-29(37)7-3)32-26-16-12-10-14-22(26)18-24(20-40-28(36)6-2)34(32)42-30(38)8-4/h9-18H,5-8,19-20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.638 g/mol  logS: -9.85932  SlogP: 7.73  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240324  Sterimol/B1: 4.67346  Sterimol/B2: 6.1714  Sterimol/B3: 8.02497
  Sterimol/B4: 9.35379  Sterimol/L: 22.1438 
 
 Surface and Volume Properties
  Accessible surface: 893.155  Positive charged surface: 570.211  Negative charged surface: 315.1  Volume: 547.75
  Hydrophobic surface: 713.611  Hydrophilic surface: 179.544
 
 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.