MMsINC Database Search


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MMsINC code: MMs01514390

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N\N=C\c1ccc(OCCC)cc1O

InChI:

InChI=1/C17H17FN2O3/c1-2-9-23-15-8-5-13(16(21)10-15)11-19-20-17(22)12-3-6-14(18)7-4-12/h3-8,10-11,21H,2,9H2,1H3,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7982 kcal/mol

Physical Properties
Molecular Weight: 316.332 g/mol	logS: -4.05054	SlogP: 3.084	Reactive groups: 0

Topological Properties
Globularity: 0.00453375	Sterimol/B1: 2.39544	Sterimol/B2: 2.42959	Sterimol/B3: 3.44027
Sterimol/B4: 4.60435	Sterimol/L: 21.4088

Surface and Volume Properties
Accessible surface: 594.714	Positive charged surface: 361.991	Negative charged surface: 232.724	Volume: 295.75
Hydrophobic surface: 460.384	Hydrophilic surface: 134.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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.