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PUBCHEM-ZINC00689851

 MMsINC code: MMs02728206
Type: Neutral
Formula: C25H34O6
SMILES:   O1C(C23OC2CC2C3(CCC3C2CC=C2CC(OC(=O)C)CCC23C)C1OC(=O)C)C
InChI:   InChI=1/C25H34O6/c1-13-25-21(31-25)12-20-18-6-5-16-11-17(29-14(2)26)7-9-23(16,4)19(18)8-10-24(20,25)22(28-13)30-15(3)27/h5,13,17-22H,6-12H2,1-4H3/t13-,17+,18+,19-,20-,21+,22+,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.541 g/mol  logS: -5.11479  SlogP: 3.9164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200251  Sterimol/B1: 2.97223  Sterimol/B2: 4.74649  Sterimol/B3: 5.41492
  Sterimol/B4: 5.52602  Sterimol/L: 15.4161 
 
 Surface and Volume Properties
  Accessible surface: 626.688  Positive charged surface: 405.696  Negative charged surface: 220.992  Volume: 409.125
  Hydrophobic surface: 479.897  Hydrophilic surface: 146.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.