MMsINC Database Search


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

MMsINC code: MMs00836245

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(OC)cc2c1nccc2

InChI:

InChI=1/C17H13ClN2O2/c1-22-14-9-12-3-2-8-19-16(12)15(10-14)20-17(21)11-4-6-13(18)7-5-11/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2515 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.72808	SlogP: 4.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0140536	Sterimol/B1: 2.37392	Sterimol/B2: 2.55021	Sterimol/B3: 2.85556
Sterimol/B4: 8.87639	Sterimol/L: 15.9387

Surface and Volume Properties
Accessible surface: 543.237	Positive charged surface: 306.601	Negative charged surface: 231.1	Volume: 281.25
Hydrophobic surface: 483.833	Hydrophilic surface: 59.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.