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MMsINC code: MMs02965592

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(O)=O)cc(OC)cc2

InChI:

InChI=1/C18H14N2O5/c1-24-13-6-7-15-11(8-13)9-14(16(19)21)17(25-15)20-12-4-2-10(3-5-12)18(22)23/h2-9H,1H3,(H2,19,21)(H,22,23)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9146 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -4.99756	SlogP: 2.3847	Reactive groups: 0

Topological Properties
Globularity: 0.0575516	Sterimol/B1: 2.52355	Sterimol/B2: 3.35499	Sterimol/B3: 3.6835
Sterimol/B4: 9.39079	Sterimol/L: 15.6642

Surface and Volume Properties
Accessible surface: 567.028	Positive charged surface: 352.776	Negative charged surface: 214.252	Volume: 300.5
Hydrophobic surface: 354.277	Hydrophilic surface: 212.751

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

MMs02965593
PUBCHEM-ZINC02951687