MMsINC Database Search


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

MMsINC code: MMs00593874

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H15Cl2NO2/c1-11(12-5-3-2-4-6-12)19-16(20)10-21-15-8-7-13(17)9-14(15)18/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2433 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.17152	SlogP: 4.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0458113	Sterimol/B1: 2.29579	Sterimol/B2: 2.95299	Sterimol/B3: 4.89886
Sterimol/B4: 6.17063	Sterimol/L: 17.7673

Surface and Volume Properties
Accessible surface: 571.844	Positive charged surface: 260.601	Negative charged surface: 311.243	Volume: 293
Hydrophobic surface: 508.5	Hydrophilic surface: 63.344

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.