MMsINC Database Search


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MMsINC code: MMs00288250

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4215 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.67976	SlogP: 2.29	Reactive groups: 0

Topological Properties
Globularity: 0.0558202	Sterimol/B1: 2.2235	Sterimol/B2: 2.7706	Sterimol/B3: 4.56499
Sterimol/B4: 8.61354	Sterimol/L: 18.1716

Surface and Volume Properties
Accessible surface: 607.618	Positive charged surface: 376.55	Negative charged surface: 231.067	Volume: 316.375
Hydrophobic surface: 407.627	Hydrophilic surface: 199.991

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.