MMsINC Database Search


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

MMsINC code: MMs01480468

Type: Neutral
Formula: C₁₆H₁₃ClFNO₃

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1ccccc1F)C)=O

InChI:

InChI=1/C16H13ClFNO3/c1-10(15(20)19-14-9-5-4-8-13(14)18)22-16(21)11-6-2-3-7-12(11)17/h2-10H,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3098 kcal/mol

Physical Properties
Molecular Weight: 321.735 g/mol	logS: -5.11952	SlogP: 3.6631	Reactive groups: 0

Topological Properties
Globularity: 0.0529063	Sterimol/B1: 2.19793	Sterimol/B2: 2.34111	Sterimol/B3: 5.09165
Sterimol/B4: 6.51183	Sterimol/L: 16.4691

Surface and Volume Properties
Accessible surface: 552.843	Positive charged surface: 270.57	Negative charged surface: 282.273	Volume: 280
Hydrophobic surface: 475.856	Hydrophilic surface: 76.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.