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SIAL-ZINC04543805

 MMsINC code: MMs03921627
Type: Neutral
Formula: C22H34O6
SMILES:   O1C2(C(C3(C(C(O)C2OC(=O)C)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C)C
InChI:   InChI=1/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.508 g/mol  logS: -3.30073  SlogP: 2.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238111  Sterimol/B1: 2.26555  Sterimol/B2: 3.73908  Sterimol/B3: 4.72657
  Sterimol/B4: 9.65949  Sterimol/L: 12.7829 
 
 Surface and Volume Properties
  Accessible surface: 586.559  Positive charged surface: 380.747  Negative charged surface: 205.812  Volume: 382
  Hydrophobic surface: 374.767  Hydrophilic surface: 211.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.