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PUBCHEM-ZINC06036233

 MMsINC code: MMs03506048
Type: Neutral
Formula: C24H38O4
SMILES:   OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C24H38O4/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/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -5.53114  SlogP: 4.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100531  Sterimol/B1: 2.79129  Sterimol/B2: 3.78631  Sterimol/B3: 4.31059
  Sterimol/B4: 6.51103  Sterimol/L: 18.305 
 
 Surface and Volume Properties
  Accessible surface: 600.879  Positive charged surface: 423.69  Negative charged surface: 177.19  Volume: 388
  Hydrophobic surface: 391.245  Hydrophilic surface: 209.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03506049
PUBCHEM-ZINC06036233