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IBS-ZINC02117707

 MMsINC code: MMs01789211
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)c1cc(OC)c(O)cc1)C1CC2C(C=C1C)C(CCCC2(O)C)(C)C
InChI:   InChI=1/C23H32O5/c1-14-11-16-17(23(4,26)10-6-9-22(16,2)3)13-19(14)28-21(25)15-7-8-18(24)20(12-15)27-5/h7-8,11-12,16-17,19,24,26H,6,9-10,13H2,1-5H3/t16-,17+,19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.89916  SlogP: 4.4697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139643  Sterimol/B1: 2.28044  Sterimol/B2: 2.98943  Sterimol/B3: 6.96674
  Sterimol/B4: 7.1874  Sterimol/L: 16.6983 
 
 Surface and Volume Properties
  Accessible surface: 639.671  Positive charged surface: 455.883  Negative charged surface: 183.789  Volume: 385.375
  Hydrophobic surface: 478.462  Hydrophilic surface: 161.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.