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MMsINC code: MMs00483713

Type: Ionized
Formula: C₁₉H₁₇N₂O₅-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCC(=O)NCC(=O)[O-]

InChI:

InChI=1/C19H18N2O5/c22-17(20-10-18(23)24)9-21-19(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2,(H,20,22)(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7552 kcal/mol

Physical Properties
Molecular Weight: 353.354 g/mol	logS: -4.5215	SlogP: 0.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0242828	Sterimol/B1: 3.08111	Sterimol/B2: 3.39453	Sterimol/B3: 3.49883
Sterimol/B4: 7.77115	Sterimol/L: 20.0916

Surface and Volume Properties
Accessible surface: 623.518	Positive charged surface: 345.557	Negative charged surface: 268.079	Volume: 323.875
Hydrophobic surface: 416.954	Hydrophilic surface: 206.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00483712
BACHEM-ZINC02556583