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SIAL-ZINC04546522

 MMsINC code: MMs03922081
Type: Neutral
Formula: C25H42O4
SMILES:   OC1C2CC(O)CCC2(C2C(C3CCC(C(CCC(OC)=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,22+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -6.98963  SlogP: 4.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0825151  Sterimol/B1: 2.2133  Sterimol/B2: 4.31826  Sterimol/B3: 4.52265
  Sterimol/B4: 7.32289  Sterimol/L: 19.5552 
 
 Surface and Volume Properties
  Accessible surface: 654.802  Positive charged surface: 508.01  Negative charged surface: 146.792  Volume: 416.375
  Hydrophobic surface: 474.163  Hydrophilic surface: 180.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.