MMsINC Database Search


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MMsINC code: MMs00920341

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H14N2O4/c1-22-12-8-6-11(7-9-12)18-17(21)14-10-16(23-19-14)13-4-2-3-5-15(13)20/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)=101.029 kcal/mol

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

Topological Properties
Globularity: 0.0091588	Sterimol/B1: 2.37929	Sterimol/B2: 2.94652	Sterimol/B3: 2.97841
Sterimol/B4: 5.73241	Sterimol/L: 19.4589

Surface and Volume Properties
Accessible surface: 558.847	Positive charged surface: 335.276	Negative charged surface: 223.571	Volume: 282
Hydrophobic surface: 428.32	Hydrophilic surface: 130.527

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.