MMsINC Database Search


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MMsINC code: MMs00801217

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(CC)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C(O)=O

InChI:

InChI=1/C16H14N2O6/c1-2-24-13-9-4-3-7-11(13)17-15(19)10-6-5-8-12(18(22)23)14(10)16(20)21/h3-9H,2H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5983 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.49209	SlogP: 2.944	Reactive groups: 0

Topological Properties
Globularity: 0.0273054	Sterimol/B1: 2.13805	Sterimol/B2: 3.10909	Sterimol/B3: 3.26099
Sterimol/B4: 8.55862	Sterimol/L: 15.3646

Surface and Volume Properties
Accessible surface: 559.088	Positive charged surface: 297.147	Negative charged surface: 261.942	Volume: 284.875
Hydrophobic surface: 362.513	Hydrophilic surface: 196.575

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

MMs00801218
CHEMBRIDGE-ZINC04844888