MMsINC Database Search


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

MMsINC code: MMs01265273

Type: Neutral
Formula: C₁₈H₁₃ClFNO₂

SMILES:

Clc1cc(F)ccc1COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H13ClFNO2/c1-11-8-15(14-4-2-3-5-17(14)21-11)18(22)23-10-12-6-7-13(20)9-16(12)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9205 kcal/mol

Physical Properties
Molecular Weight: 329.758 g/mol	logS: -5.46571	SlogP: 4.95912	Reactive groups: 0

Topological Properties
Globularity: 0.00666552	Sterimol/B1: 1.969	Sterimol/B2: 2.42179	Sterimol/B3: 2.50475
Sterimol/B4: 8.77497	Sterimol/L: 16.3112

Surface and Volume Properties
Accessible surface: 551.413	Positive charged surface: 261.22	Negative charged surface: 285.151	Volume: 292.875
Hydrophobic surface: 502.875	Hydrophilic surface: 48.538

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.