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PUBCHEM-ZINC06863146

 MMsINC code: MMs03881378
Type: Neutral
Formula: C20H15N3O7
SMILES:   O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1
)cc2
InChI:   InChI=1/C20H15N3O7/c24-17(8-3-12-1-5-14(6-2-12)23(29)30)21-13-4-7-15-16(11-13)20(28)22(19(15)27)10-9-18(25)26/h1-8,11H,9-10H2,(H,21,24)(H,25,26)/b8-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.354 g/mol  logS: -5.07853  SlogP: 2.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122895  Sterimol/B1: 2.48263  Sterimol/B2: 2.57356  Sterimol/B3: 3.53912
  Sterimol/B4: 7.07801  Sterimol/L: 22.4121 
 
 Surface and Volume Properties
  Accessible surface: 664.794  Positive charged surface: 318.745  Negative charged surface: 346.049  Volume: 349.125
  Hydrophobic surface: 361.797  Hydrophilic surface: 302.997
 
 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


MMs03881379
PUBCHEM-ZINC06863146