MMsINC Database Search


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

MMsINC code: MMs00596345

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc2N(CC(=O)NCc3occc3)C(=O)COc2cc1

InChI:

InChI=1/C15H13ClN2O4/c16-10-3-4-13-12(6-10)18(15(20)9-22-13)8-14(19)17-7-11-2-1-5-21-11/h1-6H,7-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7387 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.10653	SlogP: 2.2412	Reactive groups: 0

Topological Properties
Globularity: 0.0526416	Sterimol/B1: 3.0564	Sterimol/B2: 3.31339	Sterimol/B3: 5.24851
Sterimol/B4: 5.75742	Sterimol/L: 15.5619

Surface and Volume Properties
Accessible surface: 545.556	Positive charged surface: 278.88	Negative charged surface: 266.677	Volume: 275.125
Hydrophobic surface: 431.83	Hydrophilic surface: 113.726

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.