MMsINC Database Search


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

MMsINC code: MMs00616467

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(ccc1)CC)C

InChI:

InChI=1/C17H17Cl2NO2/c1-3-12-5-4-6-14(9-12)20-17(21)11(2)22-16-8-7-13(18)10-15(16)19/h4-11H,3H2,1-2H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4352 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -6.21662	SlogP: 4.96177	Reactive groups: 0

Topological Properties
Globularity: 0.0378929	Sterimol/B1: 2.62313	Sterimol/B2: 2.64426	Sterimol/B3: 4.60667
Sterimol/B4: 5.93039	Sterimol/L: 18.7522

Surface and Volume Properties
Accessible surface: 592.315	Positive charged surface: 286.378	Negative charged surface: 305.937	Volume: 307.875
Hydrophobic surface: 513.001	Hydrophilic surface: 79.314

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.