MMsINC Database Search


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

MMsINC code: MMs00724277

Type: Neutral
Formula: C₂₁H₁₇ClO₂

SMILES:

Clc1ccccc1COC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17ClO2/c22-19-14-8-7-13-18(19)15-24-21(23)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8128 kcal/mol

Physical Properties
Molecular Weight: 336.818 g/mol	logS: -5.97273	SlogP: 5.4817	Reactive groups: 0

Topological Properties
Globularity: 0.123431	Sterimol/B1: 3.30001	Sterimol/B2: 4.06145	Sterimol/B3: 4.30156
Sterimol/B4: 8.10453	Sterimol/L: 16.0116

Surface and Volume Properties
Accessible surface: 594.395	Positive charged surface: 295.274	Negative charged surface: 299.121	Volume: 324.375
Hydrophobic surface: 569.021	Hydrophilic surface: 25.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.