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AURORAFEINCHEMIE-ZINC03843806

 MMsINC code: MMs00456779
Type: Neutral
Formula: C19H30O2
SMILES:   OC12C3C(CCC1(CCC2)C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h4,14-16,20-21H,3,5-12H2,1-2H3/t14-,15-,16-,17+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -2.80182  SlogP: 3.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170964  Sterimol/B1: 2.32883  Sterimol/B2: 3.13843  Sterimol/B3: 4.80254
  Sterimol/B4: 6.05435  Sterimol/L: 13.5525 
 
 Surface and Volume Properties
  Accessible surface: 480.368  Positive charged surface: 363.78  Negative charged surface: 116.588  Volume: 301.625
  Hydrophobic surface: 379.957  Hydrophilic surface: 100.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.