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NCID-ZINC04743622

 MMsINC code: MMs02399566
Type: Neutral
Formula: C26H38O6
SMILES:   O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)COC(=
O)C
InChI:   InChI=1/C26H38O6/c1-15(27)30-14-21(29)26-22(31-23(2,3)32-26)13-20-18-7-6-16-12-17(28)8-10-24(16,4)19(18)9-11-25(20,26)5/h6,17-20,22,28H,7-14H2,1-5H3/t17-,18+,19-,20-,22+,24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.584 g/mol  logS: -5.50888  SlogP: 3.9425  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104237  Sterimol/B1: 2.12938  Sterimol/B2: 3.59317  Sterimol/B3: 4.66844
  Sterimol/B4: 9.91795  Sterimol/L: 18.1708 
 
 Surface and Volume Properties
  Accessible surface: 676.655  Positive charged surface: 454.638  Negative charged surface: 222.017  Volume: 433.375
  Hydrophobic surface: 474.095  Hydrophilic surface: 202.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.