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IBS-ZINC02114568

 MMsINC code: MMs01788418
Type: Neutral
Formula: C24H40O4
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)/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)=180.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.58 g/mol  logS: -5.63695  SlogP: 4.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137426  Sterimol/B1: 3.13881  Sterimol/B2: 3.46742  Sterimol/B3: 5.58372
  Sterimol/B4: 5.68098  Sterimol/L: 18.6314 
 
 Surface and Volume Properties
  Accessible surface: 616.4  Positive charged surface: 448.411  Negative charged surface: 167.988  Volume: 397.125
  Hydrophobic surface: 385.623  Hydrophilic surface: 230.777
 
 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


MMs01788419
IBS-ZINC02114568