MMsINC Database Search


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

MMsINC code: MMs00663821

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃

SMILES:

Clc1cc(NC(=O)C(Oc2ccc(Cl)cc2)(C)C)ccc1OC

InChI:

InChI=1/C17H17Cl2NO3/c1-17(2,23-13-7-4-11(18)5-8-13)16(21)20-12-6-9-15(22-3)14(19)10-12/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.53 kcal/mol

Physical Properties
Molecular Weight: 354.233 g/mol	logS: -5.60507	SlogP: 4.7981	Reactive groups: 0

Topological Properties
Globularity: 0.128579	Sterimol/B1: 3.18403	Sterimol/B2: 3.67761	Sterimol/B3: 4.76226
Sterimol/B4: 8.52626	Sterimol/L: 14.54

Surface and Volume Properties
Accessible surface: 581.663	Positive charged surface: 300.014	Negative charged surface: 281.649	Volume: 311.875
Hydrophobic surface: 521.775	Hydrophilic surface: 59.888

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