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MMsINC code: MMs02965593

Type: Ionized
Formula: C₁₈H₁₃N₂O₅-

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)/p-1/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2148 kcal/mol

Physical Properties
Molecular Weight: 337.311 g/mol	logS: -5.25801	SlogP: 1.05	Reactive groups: 0

Topological Properties
Globularity: 0.0581886	Sterimol/B1: 3.14601	Sterimol/B2: 3.63579	Sterimol/B3: 3.63894
Sterimol/B4: 8.86402	Sterimol/L: 15.7545

Surface and Volume Properties
Accessible surface: 577.063	Positive charged surface: 337.674	Negative charged surface: 239.389	Volume: 300
Hydrophobic surface: 371.884	Hydrophilic surface: 205.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02965592
PUBCHEM-ZINC02951687