MMsINC Database Search


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

MMsINC code: MMs02713893

Type: Neutral
Formula: C₁₆H₁₃ClFNO₃

SMILES:

Clc1cccc(F)c1COC(=O)c1ccccc1NC(=O)C

InChI:

InChI=1/C16H13ClFNO3/c1-10(20)19-15-8-3-2-5-11(15)16(21)22-9-12-13(17)6-4-7-14(12)18/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)=64.3467 kcal/mol

Physical Properties
Molecular Weight: 321.735 g/mol	logS: -4.77323	SlogP: 4.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0629542	Sterimol/B1: 2.20198	Sterimol/B2: 3.74533	Sterimol/B3: 4.83863
Sterimol/B4: 8.12728	Sterimol/L: 15.4857

Surface and Volume Properties
Accessible surface: 544.779	Positive charged surface: 271.314	Negative charged surface: 273.465	Volume: 281.5
Hydrophobic surface: 475.027	Hydrophilic surface: 69.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.