MMsINC Database Search


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

MMsINC code: MMs03298961

Type: Neutral
Formula: C₁₇H₁₃Cl₂F₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N\N=C\c1ccccc1C(F)(F)F)C

InChI:

InChI=1/C17H13Cl2F3N2O2/c1-10(26-15-7-6-12(18)8-14(15)19)16(25)24-23-9-11-4-2-3-5-13(11)17(20,21)22/h2-10H,1H3,(H,24,25)/b23-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.515 kcal/mol

Physical Properties
Molecular Weight: 405.203 g/mol	logS: -6.46731	SlogP: 5.2413	Reactive groups: 0

Topological Properties
Globularity: 0.0299758	Sterimol/B1: 2.3833	Sterimol/B2: 2.70784	Sterimol/B3: 5.06302
Sterimol/B4: 6.47228	Sterimol/L: 19.6426

Surface and Volume Properties
Accessible surface: 605.734	Positive charged surface: 248.084	Negative charged surface: 357.649	Volume: 324.375
Hydrophobic surface: 452.661	Hydrophilic surface: 153.073

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.