MMsINC Database Search


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MMsINC code: MMs01598509

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H22N2O5/c1-2-26-17-10-8-16(9-11-17)20(25)22-13-19(24)27-14-18(23)21-12-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0039 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.25724	SlogP: 1.9411	Reactive groups: 1

Topological Properties
Globularity: 0.0154005	Sterimol/B1: 2.57497	Sterimol/B2: 3.61757	Sterimol/B3: 3.6177
Sterimol/B4: 7.59269	Sterimol/L: 23.2414

Surface and Volume Properties
Accessible surface: 698.518	Positive charged surface: 437.579	Negative charged surface: 260.939	Volume: 354.875
Hydrophobic surface: 522.694	Hydrophilic surface: 175.824

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.