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AURORAFEINCHEMIE-ZINC03843846

 MMsINC code: MMs00456807
Type: Neutral
Formula: C22H36O2
SMILES:   OC1CC2(CCC3C(CCC4=C3CCC4(C(O)C)C)C2(CC1)C)C
InChI:   InChI=1/C22H36O2/c1-14(23)21(3)11-9-16-17-8-10-20(2)13-15(24)7-12-22(20,4)19(17)6-5-18(16)21/h14-15,17,19,23-24H,5-13H2,1-4H3/t14-,15+,17+,19+,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.29102  SlogP: 4.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115997  Sterimol/B1: 2.95894  Sterimol/B2: 3.68091  Sterimol/B3: 4.6512
  Sterimol/B4: 5.11112  Sterimol/L: 15.3492 
 
 Surface and Volume Properties
  Accessible surface: 548.201  Positive charged surface: 422.659  Negative charged surface: 125.542  Volume: 352.25
  Hydrophobic surface: 411.875  Hydrophilic surface: 136.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.