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PUBCHEM-ZINC04517840

 MMsINC code: MMs03127456
Type: Neutral
Formula: C21H14N2O4
SMILES:   Oc1ccccc1-c1nc2cc(ccc2nc1-c1ccccc1O)C(O)=O
InChI:   InChI=1/C21H14N2O4/c24-17-7-3-1-5-13(17)19-20(14-6-2-4-8-18(14)25)23-16-11-12(21(26)27)9-10-15(16)22-19/h1-11,24-25H,(H,26,27)

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Potential Energy
Epot(MMFF94)=129.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.353 g/mol  logS: -4.71994  SlogP: 4.0732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633775  Sterimol/B1: 2.13283  Sterimol/B2: 4.12402  Sterimol/B3: 4.75117
  Sterimol/B4: 7.24859  Sterimol/L: 15.7859 
 
 Surface and Volume Properties
  Accessible surface: 574.36  Positive charged surface: 326.38  Negative charged surface: 244.39  Volume: 324.25
  Hydrophobic surface: 369.379  Hydrophilic surface: 204.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03127457
PUBCHEM-ZINC04517840