MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00798109

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₄-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H15ClN2O4/c1-11-16(17(22-26-11)14-4-2-3-5-15(14)20)18(23)21-10-12-6-8-13(9-7-12)19(24)25/h2-9H,10H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8945 kcal/mol

Physical Properties
Molecular Weight: 369.784 g/mol	logS: -5.61797	SlogP: 2.86332	Reactive groups: 0

Topological Properties
Globularity: 0.140889	Sterimol/B1: 3.89515	Sterimol/B2: 4.11282	Sterimol/B3: 4.83198
Sterimol/B4: 5.53397	Sterimol/L: 15.4136

Surface and Volume Properties
Accessible surface: 543.618	Positive charged surface: 251.572	Negative charged surface: 292.046	Volume: 326.75
Hydrophobic surface: 400.513	Hydrophilic surface: 143.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00798108
CHEMBRIDGE-ZINC04840969