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PUBCHEM-ZINC05963356

 MMsINC code: MMs03463742
Type: Neutral
Formula: C22H32O2
SMILES:   Oc1c(c2c(cc1C(=O)C)C1(C(CC2)C(CCC1)(C)C)C)C(C)C
InChI:   InChI=1/C22H32O2/c1-13(2)19-15-8-9-18-21(4,5)10-7-11-22(18,6)17(15)12-16(14(3)23)20(19)24/h12-13,18,24H,7-11H2,1-6H3/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -7.90685  SlogP: 5.74837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136454  Sterimol/B1: 2.36469  Sterimol/B2: 2.44457  Sterimol/B3: 5.20718
  Sterimol/B4: 8.65796  Sterimol/L: 12.8251 
 
 Surface and Volume Properties
  Accessible surface: 561.446  Positive charged surface: 392.212  Negative charged surface: 169.233  Volume: 348.5
  Hydrophobic surface: 418.903  Hydrophilic surface: 142.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.