MMsINC Database Search


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

MMsINC code: MMs00988613

Type: Neutral
Formula: C₁₅H₁₂FNO₃

SMILES:

Fc1ccccc1Cn1c2c(occ2)cc1C(OC)=O

InChI:

InChI=1/C15H12FNO3/c1-19-15(18)13-8-14-12(6-7-20-14)17(13)9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7645 kcal/mol

Physical Properties
Molecular Weight: 273.263 g/mol	logS: -3.73377	SlogP: 3.4747	Reactive groups: 0

Topological Properties
Globularity: 0.138175	Sterimol/B1: 2.87198	Sterimol/B2: 3.24881	Sterimol/B3: 3.57063
Sterimol/B4: 7.95877	Sterimol/L: 12.3652

Surface and Volume Properties
Accessible surface: 462.971	Positive charged surface: 262.261	Negative charged surface: 200.71	Volume: 248.125
Hydrophobic surface: 399.414	Hydrophilic surface: 63.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.