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MMsINC code: MMs00733867

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C17H16N2O4/c1-2-15(20)18-14-5-3-4-12(10-14)16(21)19-13-8-6-11(7-9-13)17(22)23/h3-10H,2H2,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3049 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.99594	SlogP: 1.6509	Reactive groups: 0

Topological Properties
Globularity: 0.0230715	Sterimol/B1: 2.06084	Sterimol/B2: 2.57178	Sterimol/B3: 3.34247
Sterimol/B4: 8.05418	Sterimol/L: 18.9351

Surface and Volume Properties
Accessible surface: 571.913	Positive charged surface: 304.975	Negative charged surface: 266.938	Volume: 292.125
Hydrophobic surface: 373.4	Hydrophilic surface: 198.513

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:

MMs00733866
CHEMBRIDGE-ZINC02881031