MMsINC Database Search


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

MMsINC code: MMs01449846

Type: Neutral
Formula: C₁₆H₁₃ClFNO₄

SMILES:

Clc1cc(F)ccc1C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H13ClFNO4/c1-22-12-4-2-3-11(8-12)19-15(20)9-23-16(21)13-6-5-10(18)7-14(13)17/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4948 kcal/mol

Physical Properties
Molecular Weight: 337.734 g/mol	logS: -4.84269	SlogP: 3.2832	Reactive groups: 0

Topological Properties
Globularity: 0.0152717	Sterimol/B1: 2.02729	Sterimol/B2: 3.66777	Sterimol/B3: 4.33787
Sterimol/B4: 4.68926	Sterimol/L: 19.0418

Surface and Volume Properties
Accessible surface: 569.842	Positive charged surface: 318.063	Negative charged surface: 251.779	Volume: 288.25
Hydrophobic surface: 484.036	Hydrophilic surface: 85.806

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.