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MMsINC code: MMs02598925

Type: Neutral
Formula: C₁₈H₁₂N₂O₆

SMILES:

OC(=O)c1cnc2c(cc(cc2)C(O)=O)c1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H12N2O6/c21-16(22)9-1-4-11(5-2-9)20-15-12-7-10(17(23)24)3-6-14(12)19-8-13(15)18(25)26/h1-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5817 kcal/mol

Physical Properties
Molecular Weight: 352.302 g/mol	logS: -3.50194	SlogP: 3.073	Reactive groups: 0

Topological Properties
Globularity: 0.164596	Sterimol/B1: 3.10879	Sterimol/B2: 4.97265	Sterimol/B3: 5.09869
Sterimol/B4: 7.64625	Sterimol/L: 13.6694

Surface and Volume Properties
Accessible surface: 562.361	Positive charged surface: 325.044	Negative charged surface: 234.067	Volume: 299.75
Hydrophobic surface: 250.588	Hydrophilic surface: 311.773

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs02598926
OTAVA-ZINC05510799