MMsINC Database Search


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MMsINC code: MMs00089969

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccc(O)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1666 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -3.92358	SlogP: 2.8326	Reactive groups: 0

Topological Properties
Globularity: 0.0211612	Sterimol/B1: 2.097	Sterimol/B2: 2.38699	Sterimol/B3: 3.52211
Sterimol/B4: 9.35941	Sterimol/L: 16.6319

Surface and Volume Properties
Accessible surface: 572.31	Positive charged surface: 327.51	Negative charged surface: 244.8	Volume: 310
Hydrophobic surface: 379.061	Hydrophilic surface: 193.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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.