MMsINC Database Search


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MMsINC code: MMs02115154

Type: Neutral
Formula: C₁₅H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)COc1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C15H13FN2O2/c1-19-12-6-7-13-14(8-12)18-15(17-13)20-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1284 kcal/mol

Physical Properties
Molecular Weight: 272.279 g/mol	logS: -4.56996	SlogP: 3.556	Reactive groups: 0

Topological Properties
Globularity: 0.0398582	Sterimol/B1: 3.61905	Sterimol/B2: 3.62022	Sterimol/B3: 3.81391
Sterimol/B4: 4.06293	Sterimol/L: 18.3972

Surface and Volume Properties
Accessible surface: 513.636	Positive charged surface: 320.136	Negative charged surface: 193.5	Volume: 249.75
Hydrophobic surface: 429.837	Hydrophilic surface: 83.799

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: no related molecules available.