MMsINC Database Search


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

MMsINC code: MMs01499378

Type: Neutral
Formula: C₁₆H₁₅ClFNO₄

SMILES:

Clc1cccc(F)c1COC(=O)c1[nH]c(C)c(C(OC)=O)c1C

InChI:

InChI=1/C16H15ClFNO4/c1-8-13(15(20)22-3)9(2)19-14(8)16(21)23-7-10-11(17)5-4-6-12(10)18/h4-6,19H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2496 kcal/mol

Physical Properties
Molecular Weight: 339.75 g/mol	logS: -4.01551	SlogP: 3.83404	Reactive groups: 0

Topological Properties
Globularity: 0.0569766	Sterimol/B1: 2.06115	Sterimol/B2: 3.57341	Sterimol/B3: 5.02606
Sterimol/B4: 7.24858	Sterimol/L: 17.2334

Surface and Volume Properties
Accessible surface: 585.419	Positive charged surface: 322.416	Negative charged surface: 263.003	Volume: 296.75
Hydrophobic surface: 482.776	Hydrophilic surface: 102.643

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.