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SPECS-ZINC04104772

 MMsINC code: MMs03936974
Type: Neutral
Formula: C24H36O4
SMILES:   OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)C=C3C2(CC1)C
InChI:   InChI=1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,25H,4-12H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18-,19+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -5.4486  SlogP: 4.6062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840364  Sterimol/B1: 2.1281  Sterimol/B2: 3.71432  Sterimol/B3: 3.72942
  Sterimol/B4: 6.41584  Sterimol/L: 19 
 
 Surface and Volume Properties
  Accessible surface: 607.256  Positive charged surface: 428.225  Negative charged surface: 179.03  Volume: 388.375
  Hydrophobic surface: 398.705  Hydrophilic surface: 208.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03936975
SPECS-ZINC04104772