MMsINC Database Search


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MMsINC code: MMs00919857

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H14N2O4/c1-22-14-8-4-12(5-9-14)18-17(21)15-10-16(23-19-15)11-2-6-13(20)7-3-11/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)=95.1061 kcal/mol

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

Topological Properties
Globularity: 0.00863534	Sterimol/B1: 2.50514	Sterimol/B2: 2.52166	Sterimol/B3: 2.82012
Sterimol/B4: 5.75862	Sterimol/L: 20.002

Surface and Volume Properties
Accessible surface: 564.717	Positive charged surface: 333.305	Negative charged surface: 231.412	Volume: 285.625
Hydrophobic surface: 426.421	Hydrophilic surface: 138.296

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.