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AURORAFEINCHEMIE-ZINC04025800

 MMsINC code: MMs00461415
Type: Neutral
Formula: C22H34O2
SMILES:   O1CCC12CCC1C3C(CCC12C)C1(C(CC(OC)CC1)=CC3)C
InChI:   InChI=1/C22H34O2/c1-20-9-6-16(23-3)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-22(21)12-13-24-22/h4,16-19H,5-14H2,1-3H3/t16-,17-,18+,19-,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -4.6577  SlogP: 5.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122892  Sterimol/B1: 2.2408  Sterimol/B2: 2.96204  Sterimol/B3: 4.57744
  Sterimol/B4: 6.40227  Sterimol/L: 16.2477 
 
 Surface and Volume Properties
  Accessible surface: 550.952  Positive charged surface: 383.986  Negative charged surface: 95.9537  Volume: 347.125
  Hydrophobic surface: 479.504  Hydrophilic surface: 71.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.