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IBS-ZINC02117636

 MMsINC code: MMs01789188
Type: Neutral
Formula: C24H30O5
SMILES:   O1c2cc(OCC3(C)C(CCC(O)=O)C(CCC3C)=C(C)C)ccc2C=CC1=O
InChI:   InChI=1/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -5.99198  SlogP: 5.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794275  Sterimol/B1: 1.969  Sterimol/B2: 3.26632  Sterimol/B3: 5.52972
  Sterimol/B4: 8.88586  Sterimol/L: 18.0192 
 
 Surface and Volume Properties
  Accessible surface: 648.226  Positive charged surface: 390.986  Negative charged surface: 257.24  Volume: 388
  Hydrophobic surface: 455.871  Hydrophilic surface: 192.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01789189
IBS-ZINC02117636