MMsINC Database Search


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MMsINC code: MMs01706695

Type: Neutral
Formula: C₁₉H₂₄N₂O₆

SMILES:

o1nc(cc1C(OCC(=O)NCCc1cc(OCC)c(OCC)cc1)=O)C

InChI:

InChI=1/C19H24N2O6/c1-4-24-15-7-6-14(11-16(15)25-5-2)8-9-20-18(22)12-26-19(23)17-10-13(3)21-27-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.938 kcal/mol

Physical Properties
Molecular Weight: 376.409 g/mol	logS: -3.63639	SlogP: 2.29609	Reactive groups: 0

Topological Properties
Globularity: 0.0464585	Sterimol/B1: 2.49547	Sterimol/B2: 2.61218	Sterimol/B3: 5.47571
Sterimol/B4: 8.59058	Sterimol/L: 22.8127

Surface and Volume Properties
Accessible surface: 726.444	Positive charged surface: 482.37	Negative charged surface: 244.074	Volume: 358.375
Hydrophobic surface: 542.23	Hydrophilic surface: 184.214

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.