MMsINC Database Search


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MMsINC code: MMs00920138

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H14N2O4/c1-22-14-7-5-12(6-8-14)18-17(21)15-10-16(23-19-15)11-3-2-4-13(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)=94.0582 kcal/mol

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

Topological Properties
Globularity: 0.0083071	Sterimol/B1: 2.52587	Sterimol/B2: 2.84865	Sterimol/B3: 2.98766
Sterimol/B4: 5.614	Sterimol/L: 19.4579

Surface and Volume Properties
Accessible surface: 557.895	Positive charged surface: 331.622	Negative charged surface: 226.273	Volume: 284.5
Hydrophobic surface: 418.426	Hydrophilic surface: 139.469

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.