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IBS-ZINC04028951

 MMsINC code: MMs01875704
Type: Ionized
Formula: C9H6O5-2
SMILES:   Oc1c(cc(cc1C)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H8O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.142 g/mol  logS: -1.6431  SlogP: -1.57238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199166  Sterimol/B1: 2.375  Sterimol/B2: 2.37795  Sterimol/B3: 2.3783
  Sterimol/B4: 7.91267  Sterimol/L: 9.93448 
 
 Surface and Volume Properties
  Accessible surface: 351.795  Positive charged surface: 143.629  Negative charged surface: 208.166  Volume: 159
  Hydrophobic surface: 153.766  Hydrophilic surface: 198.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01875703
IBS-ZINC04028951