MMsINC Database Search


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

MMsINC code: MMs00712775

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(NC(=O)CCOc2cc(ccc2)C)ccc1F

InChI:

InChI=1/C16H15ClFNO2/c1-11-3-2-4-13(9-11)21-8-7-16(20)19-12-5-6-15(18)14(17)10-12/h2-6,9-10H,7-8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6659 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.8168	SlogP: 4.19512	Reactive groups: 0

Topological Properties
Globularity: 0.0141792	Sterimol/B1: 2.74296	Sterimol/B2: 2.85813	Sterimol/B3: 3.32651
Sterimol/B4: 5.21409	Sterimol/L: 18.8664

Surface and Volume Properties
Accessible surface: 561.869	Positive charged surface: 294.994	Negative charged surface: 266.875	Volume: 279.875
Hydrophobic surface: 513.224	Hydrophilic surface: 48.645

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.