MMsINC Database Search


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MMsINC code: MMs00118485

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C(O)=O)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5557 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -3.90056	SlogP: 1.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0666803	Sterimol/B1: 3.97451	Sterimol/B2: 3.9914	Sterimol/B3: 4.06492
Sterimol/B4: 5.97542	Sterimol/L: 15.5099

Surface and Volume Properties
Accessible surface: 557.298	Positive charged surface: 301.246	Negative charged surface: 256.052	Volume: 281.875
Hydrophobic surface: 337.686	Hydrophilic surface: 219.612

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

MMs00118486
ASINEX-ZINC00322307