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PUBCHEM-ZINC05761769

 MMsINC code: MMs03375113
Type: Ionized
Formula: C17H27O3-
SMILES:   O1C(CC)(C)C1CC\C(=C\CC\C(=C/C(=O)[O-])\C)\CC
InChI:   InChI=1/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/p-1/b13-12+,14-9-/t15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.4 g/mol  logS: -4.28349  SlogP: 3.1469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132811  Sterimol/B1: 2.56193  Sterimol/B2: 3.23318  Sterimol/B3: 4.77953
  Sterimol/B4: 10.6739  Sterimol/L: 14.044 
 
 Surface and Volume Properties
  Accessible surface: 601.062  Positive charged surface: 386.129  Negative charged surface: 214.933  Volume: 310.875
  Hydrophobic surface: 430.599  Hydrophilic surface: 170.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03375112
PUBCHEM-ZINC05761769