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MMsINC code: MMs02283345

Type: Ionized
Formula: C₁₉H₁₉N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C19H20N2O5/c22-17(12-20-19(25)26-13-15-4-2-1-3-5-15)21-16-9-6-14(7-10-16)8-11-18(23)24/h1-7,9-10H,8,11-13H2,(H,20,25)(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1873 kcal/mol

Physical Properties
Molecular Weight: 355.37 g/mol	logS: -3.7775	SlogP: 1.50037	Reactive groups: 0

Topological Properties
Globularity: 0.0259757	Sterimol/B1: 2.34043	Sterimol/B2: 3.59583	Sterimol/B3: 3.84796
Sterimol/B4: 6.747	Sterimol/L: 21.6564

Surface and Volume Properties
Accessible surface: 660.998	Positive charged surface: 378.855	Negative charged surface: 282.142	Volume: 335.75
Hydrophobic surface: 446.828	Hydrophilic surface: 214.17

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

search links for this molecule:

Parent related molecule:

MMs02283344
NCID-ZINC01641370