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PUBCHEM-ZINC04115760

 MMsINC code: MMs03092639
Type: Tautomer
Formula: C16H17NO7
SMILES:   O1C(=O)C(\C=N/C(Cc2ccc(O)cc2)C(O)=O)C(OC1(C)C)=O
InChI:   InChI=1/C16H17NO7/c1-16(2)23-14(21)11(15(22)24-16)8-17-12(13(19)20)7-9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7H2,1-2H3,(H,19,20)/b17-8-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.312 g/mol  logS: -2.61316  SlogP: 0.91097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162398  Sterimol/B1: 2.41856  Sterimol/B2: 4.98258  Sterimol/B3: 5.98035
  Sterimol/B4: 6.43388  Sterimol/L: 12.0454 
 
 Surface and Volume Properties
  Accessible surface: 537.941  Positive charged surface: 311.376  Negative charged surface: 226.565  Volume: 294.625
  Hydrophobic surface: 275.583  Hydrophilic surface: 262.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03092638
PUBCHEM-ZINC04115760