MMsINC Database Search


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

MMsINC code: MMs01620564

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1cc(C(=O)Nc2cc(OC)ccc2OC)c(OC)cc1

InChI:

InChI=1/C16H16ClNO4/c1-20-11-5-7-15(22-3)13(9-11)18-16(19)12-8-10(17)4-6-14(12)21-2/h4-9H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.757 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -4.2403	SlogP: 3.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0280228	Sterimol/B1: 2.5521	Sterimol/B2: 2.75932	Sterimol/B3: 3.48201
Sterimol/B4: 9.02339	Sterimol/L: 14.2394

Surface and Volume Properties
Accessible surface: 562.614	Positive charged surface: 379.009	Negative charged surface: 183.604	Volume: 291.625
Hydrophobic surface: 514.119	Hydrophilic surface: 48.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.