MMsINC Database Search


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MMsINC code: MMs01362905

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(CCC(OCC(=O)Nc1cc(ccc1)C#N)=O)c1ccccc1OC

InChI:

InChI=1/C19H18N2O5/c1-24-16-7-2-3-8-17(16)25-10-9-19(23)26-13-18(22)21-15-6-4-5-14(11-15)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5592 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.12309	SlogP: 2.51768	Reactive groups: 1

Topological Properties
Globularity: 0.0108927	Sterimol/B1: 2.29514	Sterimol/B2: 3.04288	Sterimol/B3: 3.80328
Sterimol/B4: 7.3306	Sterimol/L: 20.7428

Surface and Volume Properties
Accessible surface: 662.743	Positive charged surface: 420.442	Negative charged surface: 242.301	Volume: 333.75
Hydrophobic surface: 483.076	Hydrophilic surface: 179.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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.