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PUBCHEM-ZINC00689838

 MMsINC code: MMs02728196
Type: Neutral
Formula: C23H34O6
SMILES:   O1C23C4C(CCC2(C)C(CC13)C(OC)=O)C1(CCC(OC(=O)C)CC1(O)CC4)C
InChI:   InChI=1/C23H34O6/c1-13(24)28-14-5-8-20(2)15-6-9-21(3)17(19(25)27-4)11-18-23(21,29-18)16(15)7-10-22(20,26)12-14/h14-18,26H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,20+,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -3.49149  SlogP: 2.9962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109487  Sterimol/B1: 3.59756  Sterimol/B2: 3.76923  Sterimol/B3: 4.61821
  Sterimol/B4: 6.05708  Sterimol/L: 18.219 
 
 Surface and Volume Properties
  Accessible surface: 612.749  Positive charged surface: 433.736  Negative charged surface: 179.013  Volume: 391.5
  Hydrophobic surface: 482.444  Hydrophilic surface: 130.305
 
 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.