MMsINC Database Search


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MMsINC code: MMs01742358

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C\c1cccc(C)c1O

InChI:

InChI=1/C17H16N2O4/c1-11-3-2-4-13(16(11)20)10-18-19-17(21)12-5-6-14-15(9-12)23-8-7-22-14/h2-6,9-10,20H,7-8H2,1H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.005 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.58627	SlogP: 2.23572	Reactive groups: 0

Topological Properties
Globularity: 0.00682271	Sterimol/B1: 2.06634	Sterimol/B2: 2.80574	Sterimol/B3: 3.01511
Sterimol/B4: 6.63455	Sterimol/L: 18.7219

Surface and Volume Properties
Accessible surface: 559.39	Positive charged surface: 373.06	Negative charged surface: 186.33	Volume: 290
Hydrophobic surface: 443.476	Hydrophilic surface: 115.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.