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MMsINC code: MMs01700924

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

Clc1ccc(cc1)CN1C(=O)C(Nc2ccc(cc2)CC(=O)[O-])CC1=O

InChI:

InChI=1/C19H17ClN2O4/c20-14-5-1-13(2-6-14)11-22-17(23)10-16(19(22)26)21-15-7-3-12(4-8-15)9-18(24)25/h1-8,16,21H,9-11H2,(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3118 kcal/mol

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -4.4595	SlogP: 1.63837	Reactive groups: 0

Topological Properties
Globularity: 0.0558395	Sterimol/B1: 3.36228	Sterimol/B2: 3.82561	Sterimol/B3: 3.98449
Sterimol/B4: 5.71595	Sterimol/L: 18.6386

Surface and Volume Properties
Accessible surface: 611.961	Positive charged surface: 296.274	Negative charged surface: 315.688	Volume: 332
Hydrophobic surface: 449.768	Hydrophilic surface: 162.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01700923
ENAMINE-ZINC06831089