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PUBCHEM-ZINC05751221

 MMsINC code: MMs03370704
Type: Neutral
Formula: C25H42O4
SMILES:   OC1C2C3CCCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
InChI:   InChI=1/C25H42O4/c1-15(7-8-22(28)29)18-5-4-6-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17+,18-,19+,20-,21-,23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -6.77907  SlogP: 4.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750417  Sterimol/B1: 2.53162  Sterimol/B2: 2.54445  Sterimol/B3: 4.97247
  Sterimol/B4: 7.34031  Sterimol/L: 19.344 
 
 Surface and Volume Properties
  Accessible surface: 625.328  Positive charged surface: 459.914  Negative charged surface: 165.414  Volume: 410.25
  Hydrophobic surface: 397.075  Hydrophilic surface: 228.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03370705
PUBCHEM-ZINC05751221