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AURORAFEINCHEMIE-ZINC03843839

 MMsINC code: MMs00456800
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2(C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C
InChI:   InChI=1/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-16-15(18)7-10-20(3)17(22)8-11-19(16,20)2/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.13195  SlogP: 4.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19663  Sterimol/B1: 2.85806  Sterimol/B2: 2.87453  Sterimol/B3: 5.178
  Sterimol/B4: 5.71283  Sterimol/L: 13.7874 
 
 Surface and Volume Properties
  Accessible surface: 496.699  Positive charged surface: 372.222  Negative charged surface: 124.477  Volume: 317.125
  Hydrophobic surface: 363.195  Hydrophilic surface: 133.504
 
 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.