MMsINC Database Search


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

MMsINC code: MMs01584793

Type: Neutral
Formula: C₁₉H₁₃F₂NO₄

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C19H13F2NO4/c20-13-5-6-16(15(21)9-13)22-18(24)10-26-19(25)14-7-11-3-1-2-4-12(11)8-17(14)23/h1-9,23H,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8312 kcal/mol

Physical Properties
Molecular Weight: 357.312 g/mol	logS: -5.86893	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0101699	Sterimol/B1: 2.54645	Sterimol/B2: 2.55706	Sterimol/B3: 2.92699
Sterimol/B4: 7.854	Sterimol/L: 18.1169

Surface and Volume Properties
Accessible surface: 594.441	Positive charged surface: 306.076	Negative charged surface: 277.294	Volume: 305.375
Hydrophobic surface: 478.338	Hydrophilic surface: 116.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.