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NCID-ZINC05784774

 MMsINC code: MMs02497607
Type: Neutral
Formula: C22H32O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(CCCC)c(O)cc1CC3
InChI:   InChI=1/C22H32O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h12-13,16-17,19,21,23-24H,3-11H2,1-2H3/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)=91.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -5.92452  SlogP: 4.95174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814697  Sterimol/B1: 2.89087  Sterimol/B2: 3.29662  Sterimol/B3: 4.68713
  Sterimol/B4: 6.99809  Sterimol/L: 17.4979 
 
 Surface and Volume Properties
  Accessible surface: 592.233  Positive charged surface: 442.975  Negative charged surface: 149.258  Volume: 345
  Hydrophobic surface: 477.011  Hydrophilic surface: 115.222
 
 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.