MMsINC Database Search


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

MMsINC code: MMs01484994

Type: Neutral
Formula: C₁₇H₁₄ClNO₇

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C17H14ClNO7/c1-24-11-4-5-12(16(8-11)25-2)15(20)9-26-17(21)13-7-10(19(22)23)3-6-14(13)18/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.976 kcal/mol

Physical Properties
Molecular Weight: 379.752 g/mol	logS: -5.49114	SlogP: 3.3051	Reactive groups: 0

Topological Properties
Globularity: 0.0055047	Sterimol/B1: 2.37692	Sterimol/B2: 2.37742	Sterimol/B3: 3.75034
Sterimol/B4: 7.8482	Sterimol/L: 18.4352

Surface and Volume Properties
Accessible surface: 620.601	Positive charged surface: 347.788	Negative charged surface: 272.814	Volume: 318.625
Hydrophobic surface: 462.679	Hydrophilic surface: 157.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.