MMsINC Database Search


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MMsINC code: MMs00919952

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C17H14N2O4/c1-22-15-8-3-2-7-13(15)16-10-14(19-23-16)17(21)18-11-5-4-6-12(20)9-11/h2-10,20H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8219 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.23775	SlogP: 3.3081	Reactive groups: 0

Topological Properties
Globularity: 0.0547428	Sterimol/B1: 2.47371	Sterimol/B2: 3.79603	Sterimol/B3: 4.4393
Sterimol/B4: 7.39084	Sterimol/L: 17.7126

Surface and Volume Properties
Accessible surface: 559.589	Positive charged surface: 337.494	Negative charged surface: 222.095	Volume: 284.125
Hydrophobic surface: 425.975	Hydrophilic surface: 133.614

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.