MMsINC Database Search


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MMsINC code: MMs03071418

Type: Neutral
Formula: C₁₇H₁₁F₂NO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.836 kcal/mol

Physical Properties
Molecular Weight: 315.275 g/mol	logS: -4.97834	SlogP: 3.8868	Reactive groups: 0

Topological Properties
Globularity: 0.00467267	Sterimol/B1: 2.37228	Sterimol/B2: 2.37708	Sterimol/B3: 2.442
Sterimol/B4: 8.52763	Sterimol/L: 13.78

Surface and Volume Properties
Accessible surface: 502.65	Positive charged surface: 278.873	Negative charged surface: 211.268	Volume: 269.25
Hydrophobic surface: 395.818	Hydrophilic surface: 106.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs03071419
PUBCHEM-ZINC03756778