MMsINC Database Search


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

MMsINC code: MMs00087507

Type: Neutral
Formula: C₁₆H₁₈FNO₄

SMILES:

Fc1cc2N(C=C(C(OCC)=O)C(=O)c2cc1OCC)CC

InChI:

InChI=1/C16H18FNO4/c1-4-18-9-11(16(20)22-6-3)15(19)10-7-14(21-5-2)12(17)8-13(10)18/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9314 kcal/mol

Physical Properties
Molecular Weight: 307.321 g/mol	logS: -3.78336	SlogP: 2.694	Reactive groups: 1

Topological Properties
Globularity: 0.0333454	Sterimol/B1: 2.04434	Sterimol/B2: 2.55948	Sterimol/B3: 3.4351
Sterimol/B4: 10.0723	Sterimol/L: 14.797

Surface and Volume Properties
Accessible surface: 551.136	Positive charged surface: 368.659	Negative charged surface: 182.477	Volume: 283.125
Hydrophobic surface: 401.369	Hydrophilic surface: 149.767

Pharmacophoric Properties
Hydrogen bond donors: 0	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.