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MMsINC code: MMs02285220

Type: Neutral
Formula: C₁₄H₁₂N₂O₇

SMILES:

O=C1N(CC(=O)NC(CC(O)=O)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C14H12N2O7/c17-10(15-9(14(22)23)5-11(18)19)6-16-12(20)7-3-1-2-4-8(7)13(16)21/h1-4,9H,5-6H2,(H,15,17)(H,18,19)(H,22,23)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1222 kcal/mol

Physical Properties
Molecular Weight: 320.257 g/mol	logS: -1.9809	SlogP: -0.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0593247	Sterimol/B1: 2.2306	Sterimol/B2: 3.96529	Sterimol/B3: 4.67345
Sterimol/B4: 5.5619	Sterimol/L: 15.4414

Surface and Volume Properties
Accessible surface: 532.308	Positive charged surface: 292.244	Negative charged surface: 240.063	Volume: 263.625
Hydrophobic surface: 244.558	Hydrophilic surface: 287.75

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02285221
NCID-ZINC01643982