MMsINC Database Search


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MMsINC code: MMs00076648

Type: Ionized
Formula: C₁₄H₁₁FNO₂-

SMILES:

Fc1cc2c(nc3c(CCCC3)c2C(=O)[O-])cc1

InChI:

InChI=1/C14H12FNO2/c15-8-5-6-12-10(7-8)13(14(17)18)9-3-1-2-4-11(9)16-12/h5-7H,1-4H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9287 kcal/mol

Physical Properties
Molecular Weight: 244.245 g/mol	logS: -3.58706	SlogP: 1.61614	Reactive groups: 0

Topological Properties
Globularity: 0.0418923	Sterimol/B1: 2.92512	Sterimol/B2: 2.93314	Sterimol/B3: 3.14346
Sterimol/B4: 6.2523	Sterimol/L: 12.5081

Surface and Volume Properties
Accessible surface: 419.947	Positive charged surface: 226.713	Negative charged surface: 187.698	Volume: 217.75
Hydrophobic surface: 331.244	Hydrophilic surface: 88.703

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:

Parent related molecule:

MMs00076647
ASINEX-ZINC00111101