MMsINC Database Search


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

MMsINC code: MMs00852566

Type: Neutral
Formula: C₁₉H₁₇ClO₄

SMILES:

Clc1ccccc1C1CC(=CC(=O)C1C(OCC)=O)c1occc1

InChI:

InChI=1/C19H17ClO4/c1-2-23-19(22)18-14(13-6-3-4-7-15(13)20)10-12(11-16(18)21)17-8-5-9-24-17/h3-9,11,14,18H,2,10H2,1H3/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4648 kcal/mol

Physical Properties
Molecular Weight: 344.794 g/mol	logS: -4.91761	SlogP: 4.2523	Reactive groups: 1

Topological Properties
Globularity: 0.10604	Sterimol/B1: 2.41329	Sterimol/B2: 3.71351	Sterimol/B3: 5.03479
Sterimol/B4: 9.61558	Sterimol/L: 15.6037

Surface and Volume Properties
Accessible surface: 577.389	Positive charged surface: 307.539	Negative charged surface: 269.851	Volume: 315.25
Hydrophobic surface: 499.165	Hydrophilic surface: 78.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.