MMsINC Database Search


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

MMsINC code: MMs01513924

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3767 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.61093	SlogP: 3.4432	Reactive groups: 0

Topological Properties
Globularity: 0.00255581	Sterimol/B1: 2.21143	Sterimol/B2: 2.53716	Sterimol/B3: 2.70001
Sterimol/B4: 6.1089	Sterimol/L: 18.5452

Surface and Volume Properties
Accessible surface: 562.141	Positive charged surface: 278.117	Negative charged surface: 278.459	Volume: 290.125
Hydrophobic surface: 406.809	Hydrophilic surface: 155.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.