MMsINC Database Search


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MMsINC code: MMs01263357

Type: Neutral
Formula: C₁₂H₉F₂NO₃

SMILES:

FC(F)Oc1ccc(cc1)\C=C(\C#N)/C(OC)=O

InChI:

InChI=1/C12H9F2NO3/c1-17-11(16)9(7-15)6-8-2-4-10(5-3-8)18-12(13)14/h2-6,12H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1711 kcal/mol

Physical Properties
Molecular Weight: 253.204 g/mol	logS: -2.79364	SlogP: 2.78788	Reactive groups: 0

Topological Properties
Globularity: 0.0216026	Sterimol/B1: 2.84489	Sterimol/B2: 3.09528	Sterimol/B3: 3.48231
Sterimol/B4: 5.02792	Sterimol/L: 15.1796

Surface and Volume Properties
Accessible surface: 449.852	Positive charged surface: 247.715	Negative charged surface: 202.138	Volume: 216.375
Hydrophobic surface: 264.302	Hydrophilic surface: 185.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.