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IBS-ZINC02157519

 MMsINC code: MMs01797080
Type: Neutral
Formula: C24H34O5
SMILES:   o1ccc(CCC2C3(C(CCC2=C)C(CCC3)(C(OC)=O)C)C)c1COC(=O)C
InChI:   InChI=1/C24H34O5/c1-16-7-10-21-23(3,12-6-13-24(21,4)22(26)27-5)19(16)9-8-18-11-14-28-20(18)15-29-17(2)25/h11,14,19,21H,1,6-10,12-13,15H2,2-5H3/t19-,21-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -6.55322  SlogP: 5.49357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214772  Sterimol/B1: 2.96108  Sterimol/B2: 3.75361  Sterimol/B3: 6.59874
  Sterimol/B4: 8.22336  Sterimol/L: 17.3426 
 
 Surface and Volume Properties
  Accessible surface: 679.069  Positive charged surface: 452.57  Negative charged surface: 226.5  Volume: 406.5
  Hydrophobic surface: 545.747  Hydrophilic surface: 133.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.