MMsINC Database Search


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

MMsINC code: MMs03440372

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C15H19Cl2NO/c1-10(2)18(11(3)4)15(19)8-6-12-5-7-13(16)14(17)9-12/h5-11H,1-4H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0871 kcal/mol

Physical Properties
Molecular Weight: 300.229 g/mol	logS: -4.70826	SlogP: 4.652	Reactive groups: 0

Topological Properties
Globularity: 0.0858948	Sterimol/B1: 2.36018	Sterimol/B2: 3.35266	Sterimol/B3: 4.92511
Sterimol/B4: 5.73397	Sterimol/L: 15.6897

Surface and Volume Properties
Accessible surface: 520.776	Positive charged surface: 241.911	Negative charged surface: 278.865	Volume: 285.75
Hydrophobic surface: 419.54	Hydrophilic surface: 101.236

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.