MMsINC Database Search


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

MMsINC code: MMs00346584

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1O

InChI:

InChI=1/C17H13ClN2O3/c1-10-15(17(22)19-13-8-4-5-9-14(13)21)16(20-23-10)11-6-2-3-7-12(11)18/h2-9,21H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5679 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -5.08213	SlogP: 4.26132	Reactive groups: 0

Topological Properties
Globularity: 0.174474	Sterimol/B1: 2.35533	Sterimol/B2: 2.8961	Sterimol/B3: 4.94631
Sterimol/B4: 9.60269	Sterimol/L: 12.7691

Surface and Volume Properties
Accessible surface: 547.264	Positive charged surface: 263.617	Negative charged surface: 283.647	Volume: 293.25
Hydrophobic surface: 456.177	Hydrophilic surface: 91.087

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.