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PUBCHEM-ZINC06112559

 MMsINC code: MMs03544561
Type: Neutral
Formula: C17H11NO5
SMILES:   O1c2c(cccc2)C(O)=C(\C=N\c2ccc(cc2)C(O)=O)C1=O
InChI:   InChI=1/C17H11NO5/c19-15-12-3-1-2-4-14(12)23-17(22)13(15)9-18-11-7-5-10(6-8-11)16(20)21/h1-9,19H,(H,20,21)/b18-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.277 g/mol  logS: -4.37525  SlogP: 2.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144115  Sterimol/B1: 2.43197  Sterimol/B2: 2.88674  Sterimol/B3: 3.05014
  Sterimol/B4: 5.17911  Sterimol/L: 18.161 
 
 Surface and Volume Properties
  Accessible surface: 529.147  Positive charged surface: 290.05  Negative charged surface: 239.097  Volume: 271.25
  Hydrophobic surface: 331.585  Hydrophilic surface: 197.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03544562
PUBCHEM-ZINC06112559