MMsINC Database Search


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MMsINC code: MMs03071419

Type: Ionized
Formula: C₁₇H₁₀F₂NO₃-

SMILES:

Fc1cc(-c2nc3c(cccc3F)c(c2)C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H11F2NO3/c1-23-15-6-5-9(18)7-12(15)14-8-11(17(21)22)10-3-2-4-13(19)16(10)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)=81.6603 kcal/mol

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

Topological Properties
Globularity: 0.110003	Sterimol/B1: 2.00933	Sterimol/B2: 2.49518	Sterimol/B3: 4.84315
Sterimol/B4: 8.22216	Sterimol/L: 14.2237

Surface and Volume Properties
Accessible surface: 500.903	Positive charged surface: 242.739	Negative charged surface: 251.384	Volume: 270.75
Hydrophobic surface: 398.78	Hydrophilic surface: 102.123

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:

MMs03071418
PUBCHEM-ZINC03756778