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NCID-ZINC05601600

 MMsINC code: MMs02479427
Type: Neutral
Formula: C22H30O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(C=C(C)C)c(O)cc1CC3
InChI:   InChI=1/C22H30O2/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/h10-12,16-17,19,21,23-24H,4-9H2,1-3H3/t16-,17+,19+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -5.66243  SlogP: 5.03237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971637  Sterimol/B1: 2.59805  Sterimol/B2: 3.18995  Sterimol/B3: 4.63139
  Sterimol/B4: 7.58554  Sterimol/L: 15.5765 
 
 Surface and Volume Properties
  Accessible surface: 562.485  Positive charged surface: 408.529  Negative charged surface: 153.956  Volume: 342.375
  Hydrophobic surface: 457.539  Hydrophilic surface: 104.946
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.