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AURORAFEINCHEMIE-ZINC04074122

 MMsINC code: MMs00466871
Type: Neutral
Formula: C19H22O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)C=C3)C
InChI:   InChI=1/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15+,16+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -4.25577  SlogP: 3.6394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241678  Sterimol/B1: 2.58355  Sterimol/B2: 4.30639  Sterimol/B3: 4.30902
  Sterimol/B4: 5.78308  Sterimol/L: 12.598 
 
 Surface and Volume Properties
  Accessible surface: 459.719  Positive charged surface: 288.817  Negative charged surface: 170.901  Volume: 282.625
  Hydrophobic surface: 339.44  Hydrophilic surface: 120.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.