MMsINC Database Search


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MMsINC code: MMs02731721

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₅

SMILES:

FC(F)Oc1ccc(cc1OCC)C1C(C(OC)=O)=C(OC(N)=C1C#N)C

InChI:

InChI=1/C18H18F2N2O5/c1-4-25-13-7-10(5-6-12(13)27-18(19)20)15-11(8-21)16(22)26-9(2)14(15)17(23)24-3/h5-7,15,18H,4,22H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4827 kcal/mol

Physical Properties
Molecular Weight: 380.347 g/mol	logS: -3.99836	SlogP: 3.36128	Reactive groups: 0

Topological Properties
Globularity: 0.313688	Sterimol/B1: 4.53775	Sterimol/B2: 4.76605	Sterimol/B3: 6.12522
Sterimol/B4: 7.29535	Sterimol/L: 13.7267

Surface and Volume Properties
Accessible surface: 605.165	Positive charged surface: 386.448	Negative charged surface: 218.717	Volume: 329.25
Hydrophobic surface: 350.6	Hydrophilic surface: 254.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.