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SIAL-ZINC04831039

 MMsINC code: MMs03926371
Type: Ionized
Formula: C12H16O4-2
SMILES:   O=C([O-])C1CCC(\C=C\C(=O)[O-])(C)C1(C)C
InChI:   InChI=1/C12H18O4/c1-11(2)8(10(15)16)4-6-12(11,3)7-5-9(13)14/h5,7-8H,4,6H2,1-3H3,(H,13,14)(H,15,16)/p-2/b7-5+/t8-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=53.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -3.04861  SlogP: -0.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306535  Sterimol/B1: 2.3443  Sterimol/B2: 2.4322  Sterimol/B3: 4.91194
  Sterimol/B4: 5.54427  Sterimol/L: 13.1079 
 
 Surface and Volume Properties
  Accessible surface: 412.219  Positive charged surface: 222.671  Negative charged surface: 189.548  Volume: 218.375
  Hydrophobic surface: 191.549  Hydrophilic surface: 220.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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MMs03926370
SIAL-ZINC04831039