MMsINC Database Search


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MMsINC code: MMs00920015

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

o1nc(cc1-c1cc2OCOc2cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H16N2O4/c1-12(13-5-3-2-4-6-13)20-19(22)15-10-17(25-21-15)14-7-8-16-18(9-14)24-11-23-16/h2-10,12H,11H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9221 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.77567	SlogP: 3.6568	Reactive groups: 0

Topological Properties
Globularity: 0.0279934	Sterimol/B1: 2.2693	Sterimol/B2: 2.31305	Sterimol/B3: 4.93317
Sterimol/B4: 6.33763	Sterimol/L: 19.4086

Surface and Volume Properties
Accessible surface: 594.343	Positive charged surface: 334.467	Negative charged surface: 259.877	Volume: 309.75
Hydrophobic surface: 450.341	Hydrophilic surface: 144.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.