MMsINC Database Search


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

MMsINC code: MMs00698049

Type: Neutral
Formula: C₁₉H₁₃Cl₂FO₃

SMILES:

Clc1cccc(F)c1COc1cc2OC(=O)C3=C(CCC3)c2cc1Cl

InChI:

InChI=1/C19H13Cl2FO3/c20-14-5-2-6-16(22)13(14)9-24-18-8-17-12(7-15(18)21)10-3-1-4-11(10)19(23)25-17/h2,5-8H,1,3-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1304 kcal/mol

Physical Properties
Molecular Weight: 379.214 g/mol	logS: -7.11337	SlogP: 5.8344	Reactive groups: 0

Topological Properties
Globularity: 0.045311	Sterimol/B1: 3.88295	Sterimol/B2: 4.72491	Sterimol/B3: 5.05877
Sterimol/B4: 5.19771	Sterimol/L: 17.7595

Surface and Volume Properties
Accessible surface: 581.781	Positive charged surface: 269.328	Negative charged surface: 312.453	Volume: 316.375
Hydrophobic surface: 517.793	Hydrophilic surface: 63.988

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.