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SIAL-ZINC04532032

 MMsINC code: MMs03918123
Type: Neutral
Formula: C24H40O3
SMILES:   OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19+,20-,21+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.581 g/mol  logS: -8.23541  SlogP: 5.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869015  Sterimol/B1: 2.99909  Sterimol/B2: 3.72562  Sterimol/B3: 4.31034
  Sterimol/B4: 7.1772  Sterimol/L: 16.8368 
 
 Surface and Volume Properties
  Accessible surface: 611.817  Positive charged surface: 448.485  Negative charged surface: 163.332  Volume: 391.75
  Hydrophobic surface: 417.508  Hydrophilic surface: 194.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03918124
SIAL-ZINC04532032