MMsINC Database Search


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MMsINC code: MMs00747463

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(CCOc1ccccc1)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C19H16N2O5/c22-17-16(18(23)21-19(24)20-17)12-13-6-8-15(9-7-13)26-11-10-25-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.945 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.7062	SlogP: 1.8938	Reactive groups: 0

Topological Properties
Globularity: 0.019538	Sterimol/B1: 2.90118	Sterimol/B2: 3.17455	Sterimol/B3: 4.12912
Sterimol/B4: 4.19537	Sterimol/L: 20.2269

Surface and Volume Properties
Accessible surface: 608.266	Positive charged surface: 360.02	Negative charged surface: 248.245	Volume: 316.875
Hydrophobic surface: 414.802	Hydrophilic surface: 193.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.