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PUBCHEM-ZINC05412735

 MMsINC code: MMs03260962
Type: Neutral
Formula: C25H38O4
SMILES:   O1CC12C1CC3(C(CC1)C1(C(CC3)C(C)(C)C(O)CC1)C)C2OC(=O)\C(=C/C)
\C
InChI:   InChI=1/C25H38O4/c1-6-15(2)20(27)29-21-24-12-9-17-22(3,4)19(26)10-11-23(17,5)18(24)8-7-16(13-24)25(21)14-28-25/h6,16-19,21,26H,7-14H2,1-5H3/b15-6-/t16-,17+,18-,19+,21-,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -5.25607  SlogP: 4.6469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211236  Sterimol/B1: 1.99868  Sterimol/B2: 2.28617  Sterimol/B3: 6.28634
  Sterimol/B4: 8.48194  Sterimol/L: 14.5188 
 
 Surface and Volume Properties
  Accessible surface: 618.324  Positive charged surface: 417.16  Negative charged surface: 201.164  Volume: 406.75
  Hydrophobic surface: 498.336  Hydrophilic surface: 119.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.