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NCID-ZINC05202850

 MMsINC code: MMs02448422
Type: Neutral
Formula: C17H28O2
SMILES:   OC(=O)CC\C=C(\CCC=1C(CCCC=1C)(C)C)/C
InChI:   InChI=1/C17H28O2/c1-13(7-5-9-16(18)19)10-11-15-14(2)8-6-12-17(15,3)4/h7H,5-6,8-12H2,1-4H3,(H,18,19)/b13-7-

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Potential Energy
Epot(MMFF94)=70.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.409 g/mol  logS: -4.65035  SlogP: 5.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114181  Sterimol/B1: 2.56553  Sterimol/B2: 2.82085  Sterimol/B3: 4.51731
  Sterimol/B4: 7.4526  Sterimol/L: 13.1574 
 
 Surface and Volume Properties
  Accessible surface: 512.695  Positive charged surface: 364.138  Negative charged surface: 148.557  Volume: 293.125
  Hydrophobic surface: 378.984  Hydrophilic surface: 133.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02448423
NCID-ZINC05202850