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MMsINC code: MMs00493897

Type: Ionized
Formula: C₁₈H₁₃N₂O₅-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccccc1\C=C/1\NC(=O)NC\1=O

InChI:

InChI=1/C18H14N2O5/c21-16-14(19-18(24)20-16)9-13-3-1-2-4-15(13)25-10-11-5-7-12(8-6-11)17(22)23/h1-9H,10H2,(H,22,23)(H2,19,20,21,24)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5117 kcal/mol

Physical Properties
Molecular Weight: 337.311 g/mol	logS: -4.52788	SlogP: 1.0758	Reactive groups: 0

Topological Properties
Globularity: 0.0705499	Sterimol/B1: 2.9924	Sterimol/B2: 3.28333	Sterimol/B3: 3.73504
Sterimol/B4: 9.54169	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 582.419	Positive charged surface: 312.448	Negative charged surface: 269.971	Volume: 301.25
Hydrophobic surface: 324.968	Hydrophilic surface: 257.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00493896
CHEMBLOCK-ZINC00072298