MMsINC Database Search


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MMsINC code: MMs01406085

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(CC)c1ncccc1C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C19H20N2O6/c1-3-25-17-14(9-7-11-20-17)19(24)27-12-16(22)21-15-10-6-5-8-13(15)18(23)26-4-2/h5-11H,3-4,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.431 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -3.90269	SlogP: 2.4525	Reactive groups: 0

Topological Properties
Globularity: 0.0208475	Sterimol/B1: 2.21537	Sterimol/B2: 2.47859	Sterimol/B3: 3.93493
Sterimol/B4: 9.30491	Sterimol/L: 18.4169

Surface and Volume Properties
Accessible surface: 679.078	Positive charged surface: 474.404	Negative charged surface: 204.674	Volume: 346.625
Hydrophobic surface: 518.906	Hydrophilic surface: 160.172

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.