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PUBCHEM-ZINC04690767

 MMsINC code: MMs03157546
Type: Neutral
Formula: C15H12N2O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\Cc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H12N2O5/c18-14-6-3-11(7-13(14)17(21)22)9-16-8-10-1-4-12(5-2-10)15(19)20/h1-7,9,18H,8H2,(H,19,20)/b16-9+

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Potential Energy
Epot(MMFF94)=80.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.27 g/mol  logS: -3.65134  SlogP: 2.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11166  Sterimol/B1: 2.53143  Sterimol/B2: 3.996  Sterimol/B3: 4.08914
  Sterimol/B4: 5.56186  Sterimol/L: 16.4256 
 
 Surface and Volume Properties
  Accessible surface: 528.995  Positive charged surface: 279.429  Negative charged surface: 249.566  Volume: 265.25
  Hydrophobic surface: 290.001  Hydrophilic surface: 238.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03157547
PUBCHEM-ZINC04690767