MMsINC Database Search


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

MMsINC code: MMs01444723

Type: Neutral
Formula: C₁₆H₁₄ClNO₆

SMILES:

Clc1ccc(OCCOC(=O)c2cc([N+](=O)[O-])c(OC)cc2)cc1

InChI:

InChI=1/C16H14ClNO6/c1-22-15-7-2-11(10-14(15)18(20)21)16(19)24-9-8-23-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9926 kcal/mol

Physical Properties
Molecular Weight: 351.742 g/mol	logS: -5.18623	SlogP: 3.4926	Reactive groups: 0

Topological Properties
Globularity: 0.0377485	Sterimol/B1: 2.03023	Sterimol/B2: 2.72574	Sterimol/B3: 4.11982
Sterimol/B4: 7.68008	Sterimol/L: 18.4963

Surface and Volume Properties
Accessible surface: 604.608	Positive charged surface: 321.355	Negative charged surface: 283.253	Volume: 300.875
Hydrophobic surface: 482.672	Hydrophilic surface: 121.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.