MMsINC Database Search


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MMsINC code: MMs00676209

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(CC(OC)=O)c1ccc(cc1)\C=C/1\NC(=O)N(C\1=O)c1ccccc1

InChI:

InChI=1/C19H16N2O5/c1-25-17(22)12-26-15-9-7-13(8-10-15)11-16-18(23)21(19(24)20-16)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.103 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.65617	SlogP: 2.3357	Reactive groups: 1

Topological Properties
Globularity: 0.021529	Sterimol/B1: 2.58489	Sterimol/B2: 3.30655	Sterimol/B3: 3.64882
Sterimol/B4: 7.89888	Sterimol/L: 18.0749

Surface and Volume Properties
Accessible surface: 607.008	Positive charged surface: 379.655	Negative charged surface: 227.353	Volume: 319.25
Hydrophobic surface: 467.915	Hydrophilic surface: 139.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.