MMsINC Database Search


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

MMsINC code: MMs00623905

Type: Tautomer
Formula: C₁₆H₁₄FNO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C/Nc1ccc(cc1O)C

InChI:

InChI=1/C16H14FNO2/c1-11-2-7-14(16(20)10-11)18-9-8-15(19)12-3-5-13(17)6-4-12/h2-10,18,20H,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0636 kcal/mol

Physical Properties
Molecular Weight: 271.291 g/mol	logS: -3.96011	SlogP: 3.64822	Reactive groups: 1

Topological Properties
Globularity: 0.00453987	Sterimol/B1: 2.22413	Sterimol/B2: 2.48549	Sterimol/B3: 3.58764
Sterimol/B4: 4.15134	Sterimol/L: 17.4586

Surface and Volume Properties
Accessible surface: 502.487	Positive charged surface: 261.735	Negative charged surface: 240.752	Volume: 257.75
Hydrophobic surface: 430.056	Hydrophilic surface: 72.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00623904
CHEMBRIDGE-ZINC00463665