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NCID-ZINC01584891

 MMsINC code: MMs02241431
Type: Ionized
Formula: C14H8O4-2
SMILES:   O=C([O-])C(=Cc1c2c(ccc1)cccc2)C(=O)[O-]
InChI:   InChI=1/C14H10O4/c15-13(16)12(14(17)18)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16)(H,17,18)/p-2

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Potential Energy
Epot(MMFF94)=49.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.214 g/mol  logS: -4.26431  SlogP: -0.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872901  Sterimol/B1: 3.33422  Sterimol/B2: 3.40007  Sterimol/B3: 3.95341
  Sterimol/B4: 6.65975  Sterimol/L: 12.6118 
 
 Surface and Volume Properties
  Accessible surface: 428.721  Positive charged surface: 172.648  Negative charged surface: 247.165  Volume: 216.125
  Hydrophobic surface: 267.298  Hydrophilic surface: 161.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02241430
NCID-ZINC01584891