MMsINC Database Search


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

MMsINC code: MMs00838432

Type: Neutral
Formula: C₁₅H₁₃F₂NO₅

SMILES:

Fc1c(Oc2ccc(cc2)C(OC)=O)c(F)c(OC)nc1OC

InChI:

InChI=1/C15H13F2NO5/c1-20-13-10(16)12(11(17)14(18-13)21-2)23-9-6-4-8(5-7-9)15(19)22-3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8132 kcal/mol

Physical Properties
Molecular Weight: 325.267 g/mol	logS: -3.60442	SlogP: 2.9559	Reactive groups: 0

Topological Properties
Globularity: 0.121545	Sterimol/B1: 2.48324	Sterimol/B2: 3.6924	Sterimol/B3: 6.00783
Sterimol/B4: 6.90544	Sterimol/L: 15.2734

Surface and Volume Properties
Accessible surface: 543.874	Positive charged surface: 374.672	Negative charged surface: 169.201	Volume: 275.25
Hydrophobic surface: 462.727	Hydrophilic surface: 81.147

Pharmacophoric Properties
Hydrogen bond donors: 0	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.