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MMsINC code: MMs00490591

Type: Ionized
Formula: C₁₈H₁₃N₂O₅-

SMILES:

O=C1N(CCC(=O)Nc2cc(ccc2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9263 kcal/mol

Physical Properties
Molecular Weight: 337.311 g/mol	logS: -4.04293	SlogP: 0.6749	Reactive groups: 0

Topological Properties
Globularity: 0.0625232	Sterimol/B1: 3.84297	Sterimol/B2: 4.05947	Sterimol/B3: 4.28581
Sterimol/B4: 4.99197	Sterimol/L: 18.522

Surface and Volume Properties
Accessible surface: 584.364	Positive charged surface: 287.688	Negative charged surface: 296.676	Volume: 301.25
Hydrophobic surface: 373.514	Hydrophilic surface: 210.85

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:

MMs00490590
CHEMBLOCK-ZINC00054226