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NCID-ZINC01648388

 MMsINC code: MMs02288535
Type: Neutral
Formula: C17H32O4
SMILES:   OC(=O)C(CCCC(C)(C)C)(CCCC(C)(C)C)C(O)=O
InChI:   InChI=1/C17H32O4/c1-15(2,3)9-7-11-17(13(18)19,14(20)21)12-8-10-16(4,5)6/h7-12H2,1-6H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=52.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.439 g/mol  logS: -6.05032  SlogP: 4.5748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728731  Sterimol/B1: 2.93616  Sterimol/B2: 3.26621  Sterimol/B3: 3.88136
  Sterimol/B4: 5.76573  Sterimol/L: 17.243 
 
 Surface and Volume Properties
  Accessible surface: 583.566  Positive charged surface: 398.449  Negative charged surface: 185.117  Volume: 320.625
  Hydrophobic surface: 348.219  Hydrophilic surface: 235.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02288536
NCID-ZINC01648388