MMsINC Database Search


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MMsINC code: MMs03071107

Type: Ionized
Formula: C₁₇H₁₀F₂NO₃-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1ccccc1OC

InChI:

InChI=1/C17H11F2NO3/c1-23-15-5-3-2-4-10(15)14-8-12(17(21)22)11-6-9(18)7-13(19)16(11)20-14/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.592 kcal/mol

Physical Properties
Molecular Weight: 314.267 g/mol	logS: -5.23879	SlogP: 2.5521	Reactive groups: 0

Topological Properties
Globularity: 0.0757104	Sterimol/B1: 2.08654	Sterimol/B2: 2.7068	Sterimol/B3: 4.10941
Sterimol/B4: 7.98848	Sterimol/L: 14.4541

Surface and Volume Properties
Accessible surface: 498.655	Positive charged surface: 240.609	Negative charged surface: 250.769	Volume: 270.25
Hydrophobic surface: 395.129	Hydrophilic surface: 103.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03071106
PUBCHEM-ZINC03756411