MMsINC Database Search


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MMsINC code: MMs02301070

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C(=O)CC)c1ccc(NC(=O)Nc2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12H,3-4H2,1-2H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9791 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.51628	SlogP: 3.8227	Reactive groups: 0

Topological Properties
Globularity: 0.0255144	Sterimol/B1: 2.48569	Sterimol/B2: 3.84916	Sterimol/B3: 4.43493
Sterimol/B4: 5.99655	Sterimol/L: 21.9045

Surface and Volume Properties
Accessible surface: 666.761	Positive charged surface: 425.918	Negative charged surface: 240.843	Volume: 335.75
Hydrophobic surface: 490.233	Hydrophilic surface: 176.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.