MMsINC Database Search


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

MMsINC code: MMs00905351

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)-c1noc(C)c1C(=O)NC(CC)C

InChI:

InChI=1/C16H18Cl2N2O3/c1-5-8(2)19-16(21)13-9(3)23-20-14(13)10-6-11(17)15(22-4)12(18)7-10/h6-8H,5H2,1-4H3,(H,19,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4656 kcal/mol

Physical Properties
Molecular Weight: 357.237 g/mol	logS: -5.26108	SlogP: 4.49372	Reactive groups: 0

Topological Properties
Globularity: 0.0588792	Sterimol/B1: 2.20897	Sterimol/B2: 3.5672	Sterimol/B3: 4.43464
Sterimol/B4: 7.19339	Sterimol/L: 14.8022

Surface and Volume Properties
Accessible surface: 555.217	Positive charged surface: 289.766	Negative charged surface: 265.451	Volume: 319.125
Hydrophobic surface: 454.48	Hydrophilic surface: 100.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.