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NCID-ZINC04783354

 MMsINC code: MMs02405834
Type: Neutral
Formula: C26H34O7
SMILES:   O1C2C(OC1(C)C)C1C(C3CCC(O)(C(=O)COC(=O)C)C23C)CCC2=CC(=O)C=C
C12C
InChI:   InChI=1/C26H34O7/c1-14(27)31-13-19(29)26(30)11-9-18-17-7-6-15-12-16(28)8-10-24(15,4)20(17)21-22(25(18,26)5)33-23(2,3)32-21/h8,10,12,17-18,20-22,30H,6-7,9,11,13H2,1-5H3/t17-,18-,20+,21+,22+,24-,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.551 g/mol  logS: -5.12024  SlogP: 2.8975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111551  Sterimol/B1: 3.10612  Sterimol/B2: 4.55379  Sterimol/B3: 5.02372
  Sterimol/B4: 6.34761  Sterimol/L: 18.2374 
 
 Surface and Volume Properties
  Accessible surface: 658.441  Positive charged surface: 418.267  Negative charged surface: 240.174  Volume: 430.125
  Hydrophobic surface: 453.943  Hydrophilic surface: 204.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.