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AURORAFEINCHEMIE-ZINC04028896

 MMsINC code: MMs00463153
Type: Neutral
Formula: C24H32O5
SMILES:   o1ccc(CCC2C3(C(CCC2=C)C(CCC3)(C(OC)=O)C)C)c1\C=C\C(O)=O
InChI:   InChI=1/C24H32O5/c1-16-6-10-20-23(2,13-5-14-24(20,3)22(27)28-4)18(16)8-7-17-12-15-29-19(17)9-11-21(25)26/h9,11-12,15,18,20H,1,5-8,10,13-14H2,2-4H3,(H,25,26)/b11-9+/t18-,20+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -6.63935  SlogP: 5.26187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161349  Sterimol/B1: 2.99955  Sterimol/B2: 5.3832  Sterimol/B3: 5.7701
  Sterimol/B4: 5.811  Sterimol/L: 15.5505 
 
 Surface and Volume Properties
  Accessible surface: 635.183  Positive charged surface: 420.598  Negative charged surface: 214.584  Volume: 393
  Hydrophobic surface: 476.239  Hydrophilic surface: 158.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00463154
AURORAFEINCHEMIE-ZINC04028896