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AURORAFEINCHEMIE-ZINC02041243

 MMsINC code: MMs00449334
Type: Tautomer
Formula: C16H24O
SMILES:   O=C(\C=C/C1C(CCC=C1C)(C)C)CCC=C
InChI:   InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.367 g/mol  logS: -4.62592  SlogP: 4.4604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144193  Sterimol/B1: 2.38738  Sterimol/B2: 3.92865  Sterimol/B3: 4.06317
  Sterimol/B4: 7.27334  Sterimol/L: 14.5888 
 
 Surface and Volume Properties
  Accessible surface: 492.47  Positive charged surface: 336.404  Negative charged surface: 156.066  Volume: 263.875
  Hydrophobic surface: 385.571  Hydrophilic surface: 106.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00449333
AURORAFEINCHEMIE-ZINC02041243