MMsINC Database Search


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MMsINC code: MMs01636673

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(CC(=O)NCC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C19H20N2O5/c1-2-25-19(24)14-8-10-15(11-9-14)21-17(22)12-20-18(23)13-26-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9352 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.3132	SlogP: 1.997	Reactive groups: 0

Topological Properties
Globularity: 0.00977974	Sterimol/B1: 2.52866	Sterimol/B2: 3.77765	Sterimol/B3: 4.24207
Sterimol/B4: 4.46955	Sterimol/L: 24.0006

Surface and Volume Properties
Accessible surface: 676.461	Positive charged surface: 426.531	Negative charged surface: 249.93	Volume: 337.25
Hydrophobic surface: 505.834	Hydrophilic surface: 170.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.