MMsINC Database Search


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MMsINC code: MMs00103004

Type: Neutral
Formula: C₁₈H₁₅FN₂O₃

SMILES:

Fc1cc(ccc1)COc1ccc(cc1OC)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C18H15FN2O3/c1-23-17-9-12(7-14(10-20)18(21)22)5-6-16(17)24-11-13-3-2-4-15(19)8-13/h2-9H,11H2,1H3,(H2,21,22)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3673 kcal/mol

Physical Properties
Molecular Weight: 326.327 g/mol	logS: -4.69342	SlogP: 3.07198	Reactive groups: 1

Topological Properties
Globularity: 0.0496212	Sterimol/B1: 2.31911	Sterimol/B2: 3.47675	Sterimol/B3: 4.14468
Sterimol/B4: 8.39251	Sterimol/L: 18.1824

Surface and Volume Properties
Accessible surface: 582.893	Positive charged surface: 339.653	Negative charged surface: 243.24	Volume: 301.125
Hydrophobic surface: 409.039	Hydrophilic surface: 173.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.