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PUBCHEM-ZINC03874599

 MMsINC code: MMs03082474
Type: Neutral
Formula: C25H38O4
SMILES:   O1C(O)C(=CC1=O)C(O)C\C=C(\CCC1(C2CCCC(=C)C2(CCC1C)C)C)/C
InChI:   InChI=1/C25H38O4/c1-16(9-10-20(26)19-15-22(27)29-23(19)28)11-13-24(4)18(3)12-14-25(5)17(2)7-6-8-21(24)25/h9,15,18,20-21,23,26,28H,2,6-8,10-14H2,1,3-5H3/b16-9-/t18-,20-,21+,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -8.16436  SlogP: 5.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155466  Sterimol/B1: 3.62833  Sterimol/B2: 3.87808  Sterimol/B3: 4.13696
  Sterimol/B4: 8.10178  Sterimol/L: 15.6376 
 
 Surface and Volume Properties
  Accessible surface: 625.158  Positive charged surface: 390.238  Negative charged surface: 234.92  Volume: 417.75
  Hydrophobic surface: 412.859  Hydrophilic surface: 212.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.