MMsINC Database Search


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

MMsINC code: MMs00919803

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc(c1)-c1ccc(O)cc1

InChI:

InChI=1/C17H13ClN2O3/c18-13-5-1-11(2-6-13)10-19-17(22)15-9-16(23-20-15)12-3-7-14(21)8-4-12/h1-9,21H,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1904 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.8657	SlogP: 3.897	Reactive groups: 0

Topological Properties
Globularity: 0.0298731	Sterimol/B1: 2.42033	Sterimol/B2: 4.1183	Sterimol/B3: 4.39067
Sterimol/B4: 4.81685	Sterimol/L: 19.9501

Surface and Volume Properties
Accessible surface: 579.837	Positive charged surface: 280.075	Negative charged surface: 299.762	Volume: 290.375
Hydrophobic surface: 442.279	Hydrophilic surface: 137.558

Pharmacophoric Properties
Hydrogen bond donors: 2	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.