MMsINC Database Search


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MMsINC code: MMs00864548

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C17H12N2O5/c20-14(18-11-7-5-10(6-8-11)17(23)24)9-19-15(21)12-3-1-2-4-13(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)=65.4999 kcal/mol

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

Topological Properties
Globularity: 0.0603991	Sterimol/B1: 2.92973	Sterimol/B2: 3.98257	Sterimol/B3: 4.21279
Sterimol/B4: 5.9588	Sterimol/L: 17.0352

Surface and Volume Properties
Accessible surface: 554.328	Positive charged surface: 298.556	Negative charged surface: 255.772	Volume: 283.75
Hydrophobic surface: 336.705	Hydrophilic surface: 217.623

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

MMs00864549
CHEMDIV-ZINC01229471