MMsINC Database Search


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MMsINC code: MMs03071092

Type: Neutral
Formula: C₁₇H₁₁F₂NO₂

SMILES:

Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1ccccc1C

InChI:

InChI=1/C17H11F2NO2/c1-9-4-2-3-5-11(9)15-8-13(17(21)22)12-6-10(18)7-14(19)16(12)20-15/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4734 kcal/mol

Physical Properties
Molecular Weight: 299.276 g/mol	logS: -5.40188	SlogP: 4.18662	Reactive groups: 0

Topological Properties
Globularity: 0.0700645	Sterimol/B1: 2.36954	Sterimol/B2: 2.976	Sterimol/B3: 4.37653
Sterimol/B4: 7.71717	Sterimol/L: 14.4191

Surface and Volume Properties
Accessible surface: 488.366	Positive charged surface: 240.431	Negative charged surface: 239.352	Volume: 261.125
Hydrophobic surface: 388.136	Hydrophilic surface: 100.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03071093
PUBCHEM-ZINC03756400