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NCID-ZINC05664601

 MMsINC code: MMs02485262
Type: Neutral
Formula: C23H32O6
SMILES:   O1CC12C1OC3C=C(CCC3(C)C2(C)C(OC(=O)\C=C\C=C\C(O)C(O)C)C1)C
InChI:   InChI=1/C23H32O6/c1-14-9-10-21(3)17(11-14)28-19-12-18(22(21,4)23(19)13-27-23)29-20(26)8-6-5-7-16(25)15(2)24/h5-8,11,15-19,24-25H,9-10,12-13H2,1-4H3/b7-5+,8-6+/t15-,16+,17+,18-,19+,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -3.80445  SlogP: 2.4451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796988  Sterimol/B1: 2.10069  Sterimol/B2: 3.15778  Sterimol/B3: 4.77964
  Sterimol/B4: 9.46212  Sterimol/L: 18.0469 
 
 Surface and Volume Properties
  Accessible surface: 683.05  Positive charged surface: 433.964  Negative charged surface: 249.086  Volume: 394.875
  Hydrophobic surface: 472.549  Hydrophilic surface: 210.501
 
 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.