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PUBCHEM-ZINC06795921

 MMsINC code: MMs03863272
Type: Neutral
Formula: C23H34O6
SMILES:   O1C2OC34C5C(CCC3(C(C2CC1=O)CC4)C)C1(CCC(O)CC1(O)CC5)CO
InChI:   InChI=1/C23H34O6/c1-20-6-3-16-17(4-8-22(27)11-13(25)2-7-21(16,22)12-24)23(20)9-5-15(20)14-10-18(26)28-19(14)29-23/h13-17,19,24-25,27H,2-12H2,1H3/t13-,14-,15+,16-,17-,19+,20+,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -2.85311  SlogP: 2.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172864  Sterimol/B1: 2.80541  Sterimol/B2: 3.10937  Sterimol/B3: 5.59856
  Sterimol/B4: 5.68366  Sterimol/L: 15.7767 
 
 Surface and Volume Properties
  Accessible surface: 558.161  Positive charged surface: 408.605  Negative charged surface: 149.556  Volume: 370.625
  Hydrophobic surface: 371.696  Hydrophilic surface: 186.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.