MMsINC Database Search


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MMsINC code: MMs02476053

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O1C(C(=O)C(O)C1=N)c1c2cc(OCc3ccccc3)ccc2[nH]c1

InChI:

InChI=1/C19H16N2O4/c20-19-17(23)16(22)18(25-19)14-9-21-15-7-6-12(8-13(14)15)24-10-11-4-2-1-3-5-11/h1-9,17-18,20-21,23H,10H2/b20-19-/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4986 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.3532	SlogP: 3.08737	Reactive groups: 0

Topological Properties
Globularity: 0.0581235	Sterimol/B1: 1.50194	Sterimol/B2: 2.29907	Sterimol/B3: 5.78759
Sterimol/B4: 7.56504	Sterimol/L: 17.3643

Surface and Volume Properties
Accessible surface: 591.724	Positive charged surface: 335.775	Negative charged surface: 252.118	Volume: 308.75
Hydrophobic surface: 375.178	Hydrophilic surface: 216.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.