MMsINC Database Search


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MMsINC code: MMs01640489

Type: Neutral
Formula: C₁₇H₁₁FNO₃-

SMILES:

Fc1ccc(cc1)\C=C(\CC(=O)[O-])/c1oc2c(n1)cccc2

InChI:

InChI=1/C17H12FNO3/c18-13-7-5-11(6-8-13)9-12(10-16(20)21)17-19-14-3-1-2-4-15(14)22-17/h1-9H,10H2,(H,20,21)/p-1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4845 kcal/mol

Physical Properties
Molecular Weight: 296.277 g/mol	logS: -4.53677	SlogP: 2.6475	Reactive groups: 0

Topological Properties
Globularity: 0.0585727	Sterimol/B1: 2.99498	Sterimol/B2: 3.61313	Sterimol/B3: 4.0637
Sterimol/B4: 5.79704	Sterimol/L: 16.3261

Surface and Volume Properties
Accessible surface: 514.716	Positive charged surface: 251.882	Negative charged surface: 262.834	Volume: 266.25
Hydrophobic surface: 407.406	Hydrophilic surface: 107.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01640490
ENAMINE-ZINC05798229