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PUBCHEM-ZINC02546394

 MMsINC code: MMs02898705
Type: Neutral
Formula: C15H18O2
SMILES:   OC(=O)\C=C/1\CC(CCC\1)Cc1ccccc1
InChI:   InChI=1/C15H18O2/c16-15(17)11-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,16,17)/b14-11-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -4.20441  SlogP: 3.43027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146717  Sterimol/B1: 3.25611  Sterimol/B2: 3.79584  Sterimol/B3: 4.77935
  Sterimol/B4: 5.69471  Sterimol/L: 12.1455 
 
 Surface and Volume Properties
  Accessible surface: 451.946  Positive charged surface: 302.436  Negative charged surface: 149.51  Volume: 239.5
  Hydrophobic surface: 367.849  Hydrophilic surface: 84.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02898706
PUBCHEM-ZINC02546394