MMsINC Database Search


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

MMsINC code: MMs00560682

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)NC(CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H15ClN2O6/c1-26-12-5-2-10(3-6-12)14(9-16(21)22)19-17(23)11-4-7-13(18)15(8-11)20(24)25/h2-8,14H,9H2,1H3,(H,19,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1444 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -4.75157	SlogP: 3.2981	Reactive groups: 0

Topological Properties
Globularity: 0.0613617	Sterimol/B1: 2.16408	Sterimol/B2: 3.35902	Sterimol/B3: 3.77168
Sterimol/B4: 9.02157	Sterimol/L: 17.1694

Surface and Volume Properties
Accessible surface: 598.094	Positive charged surface: 298.403	Negative charged surface: 299.691	Volume: 318.5
Hydrophobic surface: 396.842	Hydrophilic surface: 201.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00560683
CHEMBLOCK-ZINC04594612