MMsINC Database Search


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

MMsINC code: MMs00608361

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(NC(=O)COc2cc(C)c(cc2)C)ccc1Cl

InChI:

InChI=1/C16H15Cl2NO2/c1-10-3-5-13(7-11(10)2)21-9-16(20)19-12-4-6-14(17)15(18)8-12/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3439 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.84811	SlogP: 4.62774	Reactive groups: 0

Topological Properties
Globularity: 0.0142707	Sterimol/B1: 2.60155	Sterimol/B2: 3.11421	Sterimol/B3: 3.33272
Sterimol/B4: 5.02194	Sterimol/L: 18.4224

Surface and Volume Properties
Accessible surface: 575.495	Positive charged surface: 274.861	Negative charged surface: 300.634	Volume: 289.75
Hydrophobic surface: 519.66	Hydrophilic surface: 55.835

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.