MMsINC Database Search


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

MMsINC code: MMs01485102

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-20-17(22)11-27-18(23)15-10-13(21(24)25)4-7-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.646 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.34345	SlogP: 2.77247	Reactive groups: 0

Topological Properties
Globularity: 0.0253151	Sterimol/B1: 2.77902	Sterimol/B2: 3.92237	Sterimol/B3: 4.6613
Sterimol/B4: 6.54837	Sterimol/L: 21.0843

Surface and Volume Properties
Accessible surface: 669.933	Positive charged surface: 363.015	Negative charged surface: 306.918	Volume: 339.25
Hydrophobic surface: 494.34	Hydrophilic surface: 175.593

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.