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NCID-ZINC04565663

 MMsINC code: MMs02391379
Type: Ionized
Formula: C13H14O4-2
SMILES:   O=C([O-])C1C2C=CC(C1C(=O)[O-])C12CCCC1
InChI:   InChI=1/C13H16O4/c14-11(15)9-7-3-4-8(10(9)12(16)17)13(7)5-1-2-6-13/h3-4,7-10H,1-2,5-6H2,(H,14,15)(H,16,17)/p-2/t7-,8+,9+,10-

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Potential Energy
Epot(MMFF94)=92.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.4066  SlogP: -0.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337864  Sterimol/B1: 3.87534  Sterimol/B2: 3.93659  Sterimol/B3: 3.97263
  Sterimol/B4: 4.60714  Sterimol/L: 10.9494 
 
 Surface and Volume Properties
  Accessible surface: 400.077  Positive charged surface: 236.189  Negative charged surface: 163.888  Volume: 212.625
  Hydrophobic surface: 237.406  Hydrophilic surface: 162.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02391378
NCID-ZINC04565663