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MICROSOURCE-ZINC03978316

 MMsINC code: MMs02188964
Type: Neutral
Formula: C21H28O4
SMILES:   O1C2CC3C(C)(C)C(=O)C=CC3(C3CCC(=C(C(O)C1=O)C23C)C)C
InChI:   InChI=1/C21H28O4/c1-11-6-7-12-20(4)9-8-14(22)19(2,3)13(20)10-15-21(12,5)16(11)17(23)18(24)25-15/h8-9,12-13,15,17,23H,6-7,10H2,1-5H3/t12-,13-,15+,17+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.96839  SlogP: 3.1968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234898  Sterimol/B1: 3.11109  Sterimol/B2: 3.48423  Sterimol/B3: 5.50741
  Sterimol/B4: 6.50676  Sterimol/L: 12.8938 
 
 Surface and Volume Properties
  Accessible surface: 518.637  Positive charged surface: 326.686  Negative charged surface: 191.951  Volume: 332.75
  Hydrophobic surface: 329.564  Hydrophilic surface: 189.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.