MMsINC Database Search


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

MMsINC code: MMs02658545

Type: Neutral
Formula: C₁₈H₁₇ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)COc1cc(ccc1C)C

InChI:

InChI=1/C18H17ClO4/c1-12-3-4-13(2)17(9-12)22-11-18(21)23-10-16(20)14-5-7-15(19)8-6-14/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1175 kcal/mol

Physical Properties
Molecular Weight: 332.783 g/mol	logS: -5.31136	SlogP: 3.76174	Reactive groups: 1

Topological Properties
Globularity: 0.00628268	Sterimol/B1: 2.06312	Sterimol/B2: 2.51231	Sterimol/B3: 2.51597
Sterimol/B4: 7.65567	Sterimol/L: 20.1136

Surface and Volume Properties
Accessible surface: 610.82	Positive charged surface: 321.64	Negative charged surface: 289.18	Volume: 311.375
Hydrophobic surface: 530.023	Hydrophilic surface: 80.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.