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MICROSOURCE-ZINC03977762

 MMsINC code: MMs02188343
Type: Ionized
Formula: C15H7O7-
SMILES:   Oc1c2c(cc(c1)C(=O)[O-])C(=O)c1c(C2=O)c(O)cc(O)c1
InChI:   InChI=1/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.214 g/mol  logS: -3.029  SlogP: -0.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18819e-08  Sterimol/B1: 2.09723  Sterimol/B2: 2.09785  Sterimol/B3: 3.12799
  Sterimol/B4: 5.93331  Sterimol/L: 14.5257 
 
 Surface and Volume Properties
  Accessible surface: 444.708  Positive charged surface: 205.056  Negative charged surface: 239.652  Volume: 236.875
  Hydrophobic surface: 180.161  Hydrophilic surface: 264.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs02188342
MICROSOURCE-ZINC03977762