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PUBCHEM-ZINC06525030

 MMsINC code: MMs03783056
Type: Ionized
Formula: C18H13N2O7-
SMILES:   Oc1c(O)c(O)ccc1CNC(=O)c1nc2c(ccc(C(=O)[O-])c2O)cc1
InChI:   InChI=1/C18H14N2O7/c21-12-6-3-9(14(22)16(12)24)7-19-17(25)11-5-2-8-1-4-10(18(26)27)15(23)13(8)20-11/h1-6,21-24H,7H2,(H,19,25)(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.309 g/mol  logS: -2.82242  SlogP: 0.6171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435434  Sterimol/B1: 3.29791  Sterimol/B2: 3.31489  Sterimol/B3: 5.06803
  Sterimol/B4: 6.0775  Sterimol/L: 15.527 
 
 Surface and Volume Properties
  Accessible surface: 564.969  Positive charged surface: 290.791  Negative charged surface: 268.988  Volume: 310.375
  Hydrophobic surface: 293.378  Hydrophilic surface: 271.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:


MMs03783055
PUBCHEM-ZINC06525030