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MAYBRIDGE-ZINC04343205

MMsINC code: MMs02169349

Type: Ionized
Formula: C24H39O4-
SMILES:   OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C24H40O4/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/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,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)=117.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.572 g/mol  logS: -5.8974  SlogP: 3.1432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875011  Sterimol/B1: 2.2389  Sterimol/B2: 3.47533  Sterimol/B3: 4.29062
  Sterimol/B4: 6.29844  Sterimol/L: 19.1584 
 
 Surface and Volume Properties
  Accessible surface: 618.637  Positive charged surface: 434.423  Negative charged surface: 184.214  Volume: 406.5
  Hydrophobic surface: 418.72  Hydrophilic surface: 199.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02169348
MAYBRIDGE-ZINC04343205