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AURORAFEINCHEMIE-ZINC04712464

 MMsINC code: MMs00470327
Type: Neutral
Formula: C21H34O4
SMILES:   O(C=O)C1(CCC2C(CCCC2(C)C)(C)C1CC\C(=C/C(O)=O)\C)C
InChI:   InChI=1/C21H34O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h13-14,16-17H,6-12H2,1-5H3,(H,23,24)/b15-13+/t16-,17-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -6.3016  SlogP: 4.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254782  Sterimol/B1: 4.08957  Sterimol/B2: 4.47672  Sterimol/B3: 5.3799
  Sterimol/B4: 6.15308  Sterimol/L: 13.1917 
 
 Surface and Volume Properties
  Accessible surface: 559.132  Positive charged surface: 354.63  Negative charged surface: 204.501  Volume: 356.75
  Hydrophobic surface: 341.744  Hydrophilic surface: 217.388
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00470328
AURORAFEINCHEMIE-ZINC04712464