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NCID-ZINC01762589

 MMsINC code: MMs02368142
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)\C=C(/C=C/C1C(CCC=C1C)(C)C)\C
InChI:   InChI=1/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h6-8,10,13H,5,9H2,1-4H3,(H,16,17)/b8-7+,11-10+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.86656  SlogP: 3.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165415  Sterimol/B1: 2.29342  Sterimol/B2: 2.95875  Sterimol/B3: 4.64096
  Sterimol/B4: 7.42093  Sterimol/L: 14.064 
 
 Surface and Volume Properties
  Accessible surface: 473.825  Positive charged surface: 311.16  Negative charged surface: 162.666  Volume: 253.125
  Hydrophobic surface: 341.623  Hydrophilic surface: 132.202
 
 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


MMs02368143
NCID-ZINC01762589