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AURORAFEINCHEMIE-ZINC03850000

 MMsINC code: MMs00457220
Type: Neutral
Formula: C19H30O
SMILES:   OC1CC2=CCC3C(CCC4(C3CCC4)C)C2(CC1)C
InChI:   InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,14-17,20H,3-4,6-12H2,1-2H3/t14-,15+,16-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.448 g/mol  logS: -6.21519  SlogP: 4.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160172  Sterimol/B1: 2.25951  Sterimol/B2: 3.81016  Sterimol/B3: 4.85796
  Sterimol/B4: 5.46321  Sterimol/L: 13.302 
 
 Surface and Volume Properties
  Accessible surface: 475.171  Positive charged surface: 367.115  Negative charged surface: 108.057  Volume: 295.5
  Hydrophobic surface: 395.124  Hydrophilic surface: 80.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.