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MMsINC code: MMs01734244

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C18H18N2O5/c1-25-13-8-6-12(7-9-13)17(23)20-15-5-3-2-4-14(15)18(24)19-11-10-16(21)22/h2-9H,10-11H2,1H3,(H,19,24)(H,20,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7912 kcal/mol

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -3.68959	SlogP: 0.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0276946	Sterimol/B1: 2.56204	Sterimol/B2: 3.44728	Sterimol/B3: 4.15816
Sterimol/B4: 9.32031	Sterimol/L: 16.2473

Surface and Volume Properties
Accessible surface: 611.06	Positive charged surface: 367.59	Negative charged surface: 243.47	Volume: 317.375
Hydrophobic surface: 437.986	Hydrophilic surface: 173.074

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:

MMs01734243
IBS-ZINC00274151