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NCID-ZINC04973269

 MMsINC code: MMs02422188
Type: Neutral
Formula: C26H34O6
SMILES:   O1C=C(C=CC1=O)C1CC2OC23C2C(CCC13C)C1(CCC(OC(=O)C)CC1(O)CC2)C
InChI:   InChI=1/C26H34O6/c1-15(27)31-17-6-9-23(2)18-7-10-24(3)20(16-4-5-22(28)30-14-16)12-21-26(24,32-21)19(18)8-11-25(23,29)13-17/h4-5,14,17-21,29H,6-13H2,1-3H3/t17-,18+,19+,20-,21+,23-,24+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.552 g/mol  logS: -4.74852  SlogP: 3.8201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141303  Sterimol/B1: 2.88622  Sterimol/B2: 4.54117  Sterimol/B3: 5.3777
  Sterimol/B4: 6.17525  Sterimol/L: 17.6217 
 
 Surface and Volume Properties
  Accessible surface: 631.161  Positive charged surface: 391.588  Negative charged surface: 239.573  Volume: 416
  Hydrophobic surface: 468.744  Hydrophilic surface: 162.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.