MMsINC Database Search


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

MMsINC code: MMs00610228

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1NC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C16H16ClNO2/c1-11(2)20-13-9-7-12(8-10-13)16(19)18-15-6-4-3-5-14(15)17/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3734 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.79396	SlogP: 4.3795	Reactive groups: 0

Topological Properties
Globularity: 0.0264785	Sterimol/B1: 2.33162	Sterimol/B2: 4.10022	Sterimol/B3: 4.33086
Sterimol/B4: 5.06237	Sterimol/L: 17.0702

Surface and Volume Properties
Accessible surface: 534.194	Positive charged surface: 280.678	Negative charged surface: 253.515	Volume: 275.25
Hydrophobic surface: 455.447	Hydrophilic surface: 78.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.