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PUBCHEM-ZINC06256182

 MMsINC code: MMs03641641
Type: Neutral
Formula: C22H32O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(CC(C)C)c(O)cc1CC3
InChI:   InChI=1/C22H32O2/c1-13(2)10-15-11-18-14(12-20(15)23)4-5-17-16(18)8-9-22(3)19(17)6-7-21(22)24/h11-13,16-17,19,21,23-24H,4-10H2,1-3H3/t16-,17+,19-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -5.92452  SlogP: 4.80764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767558  Sterimol/B1: 2.88014  Sterimol/B2: 3.44452  Sterimol/B3: 3.55763
  Sterimol/B4: 7.02434  Sterimol/L: 15.8515 
 
 Surface and Volume Properties
  Accessible surface: 569.13  Positive charged surface: 419.318  Negative charged surface: 149.812  Volume: 347.625
  Hydrophobic surface: 439.68  Hydrophilic surface: 129.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.