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IBS-ZINC04023068

 MMsINC code: MMs01874258
Type: Ionized
Formula: C14H18O4-2
SMILES:   O=C([O-])C1CC(=CCC1C(=O)[O-])CCC=C(C)C
InChI:   InChI=1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/p-2/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=39.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.294 g/mol  logS: -2.21884  SlogP: 0.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740844  Sterimol/B1: 2.47799  Sterimol/B2: 2.86893  Sterimol/B3: 4.6321
  Sterimol/B4: 6.10799  Sterimol/L: 14.5441 
 
 Surface and Volume Properties
  Accessible surface: 492.176  Positive charged surface: 283.403  Negative charged surface: 208.773  Volume: 249.5
  Hydrophobic surface: 315.04  Hydrophilic surface: 177.136
 
 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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MMs01874257
IBS-ZINC04023068