MMsINC Database Search


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

MMsINC code: MMs01421197

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1ccc(OCC)cc1)C

InChI:

InChI=1/C18H17ClN2O6/c1-3-26-14-7-4-12(5-8-14)18(23)27-11(2)17(22)20-16-10-13(21(24)25)6-9-15(16)19/h4-11H,3H2,1-2H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.611 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.99236	SlogP: 3.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0350704	Sterimol/B1: 3.50184	Sterimol/B2: 4.04169	Sterimol/B3: 4.1321
Sterimol/B4: 6.84312	Sterimol/L: 18.9776

Surface and Volume Properties
Accessible surface: 654.169	Positive charged surface: 318.607	Negative charged surface: 335.562	Volume: 340.5
Hydrophobic surface: 462.242	Hydrophilic surface: 191.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.