MMsINC Database Search


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MMsINC code: MMs00849409

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C17H12N2O5/c20-14(21)9-18-15(22)10-5-7-11(8-6-10)19-16(23)12-3-1-2-4-13(12)17(19)24/h1-8H,9H2,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.814 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -3.90056	SlogP: 1.3016	Reactive groups: 0

Topological Properties
Globularity: 0.00202898	Sterimol/B1: 2.37353	Sterimol/B2: 2.37556	Sterimol/B3: 3.05475
Sterimol/B4: 5.6592	Sterimol/L: 18.841

Surface and Volume Properties
Accessible surface: 545.301	Positive charged surface: 283.209	Negative charged surface: 262.092	Volume: 283.625
Hydrophobic surface: 325.635	Hydrophilic surface: 219.666

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

MMs00849410
CHEMDIV-ZINC00316304