MMsINC Database Search


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MMsINC code: MMs01701577

Type: Neutral
Formula: C₁₅H₁₂N₂O₆

SMILES:

O(C(=O)c1cc(Nc2ccc(cc2[N+](=O)[O-])C(O)=O)ccc1)C

InChI:

InChI=1/C15H12N2O6/c1-23-15(20)10-3-2-4-11(7-10)16-12-6-5-9(14(18)19)8-13(12)17(21)22/h2-8,16H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.274 kcal/mol

Physical Properties
Molecular Weight: 316.269 g/mol	logS: -4.14656	SlogP: 2.8232	Reactive groups: 0

Topological Properties
Globularity: 0.0703533	Sterimol/B1: 3.7199	Sterimol/B2: 3.83308	Sterimol/B3: 4.0064
Sterimol/B4: 4.84886	Sterimol/L: 17.6122

Surface and Volume Properties
Accessible surface: 533.119	Positive charged surface: 300.124	Negative charged surface: 232.995	Volume: 271
Hydrophobic surface: 314.301	Hydrophilic surface: 218.818

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01701578
ENAMINE-ZINC06832001