MMsINC Database Search


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

MMsINC code: MMs01521637

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C(Oc1ccccc1)CC

InChI:

InChI=1/C17H17Cl2NO2/c1-2-16(22-14-6-4-3-5-7-14)17(21)20-11-12-8-9-13(18)10-15(12)19/h3-10,16H,2,11H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7771 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.37329	SlogP: 4.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0965071	Sterimol/B1: 2.35873	Sterimol/B2: 2.80685	Sterimol/B3: 5.64741
Sterimol/B4: 5.91712	Sterimol/L: 17.6088

Surface and Volume Properties
Accessible surface: 575.401	Positive charged surface: 275.034	Negative charged surface: 300.367	Volume: 308.625
Hydrophobic surface: 510.221	Hydrophilic surface: 65.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.