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PUBCHEM-ZINC05228886

 MMsINC code: MMs03225942
Type: Neutral
Formula: C21H30O4
SMILES:   OC1(CCC2C3C(C4(C(CC(O)CC4)=CC3)C)C(=O)CC12C)C(=O)C
InChI:   InChI=1/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4,14-16,18,23,25H,5-11H2,1-3H3/t14-,15+,16+,18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -2.19152  SlogP: 2.8092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223936  Sterimol/B1: 2.09879  Sterimol/B2: 3.22958  Sterimol/B3: 4.82776
  Sterimol/B4: 7.47608  Sterimol/L: 12.4944 
 
 Surface and Volume Properties
  Accessible surface: 502.677  Positive charged surface: 364.716  Negative charged surface: 137.961  Volume: 332.125
  Hydrophobic surface: 374.53  Hydrophilic surface: 128.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.