MMsINC Database Search


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MMsINC code: MMs03431108

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1)-c1nc(O)c2cc(OC)ccc2n1

InChI:

InChI=1/C16H14N2O3/c1-20-11-5-3-4-10(8-11)15-17-14-7-6-12(21-2)9-13(14)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8459 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.87015	SlogP: 3.0196	Reactive groups: 0

Topological Properties
Globularity: 0.00564929	Sterimol/B1: 2.35025	Sterimol/B2: 2.41766	Sterimol/B3: 4.25768
Sterimol/B4: 5.28169	Sterimol/L: 17.9297

Surface and Volume Properties
Accessible surface: 523.888	Positive charged surface: 351.693	Negative charged surface: 160.267	Volume: 264.875
Hydrophobic surface: 415.286	Hydrophilic surface: 108.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.