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NCID-ZINC05351779

 MMsINC code: MMs02454096
Type: Neutral
Formula: C26H34O6
SMILES:   O1C=C(C=CC1=O)C1C2(C3(OC3C1O)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1
)C)C
InChI:   InChI=1/C26H34O6/c1-14(27)31-17-8-10-24(2)16(12-17)5-6-19-18(24)9-11-25(3)21(15-4-7-20(28)30-13-15)22(29)23-26(19,25)32-23/h4,7,13,16-19,21-23,29H,5-6,8-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23+,24-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.552 g/mol  logS: -5.56343  SlogP: 3.676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111693  Sterimol/B1: 3.47011  Sterimol/B2: 3.83749  Sterimol/B3: 5.09292
  Sterimol/B4: 6.79013  Sterimol/L: 18.4819 
 
 Surface and Volume Properties
  Accessible surface: 646.743  Positive charged surface: 405.642  Negative charged surface: 241.101  Volume: 412.25
  Hydrophobic surface: 465.714  Hydrophilic surface: 181.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.