MMsINC Database Search


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MMsINC code: MMs01436166

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H22N2O5/c1-2-26-17-11-7-6-10-16(17)20(25)22-13-19(24)27-14-18(23)21-12-15-8-4-3-5-9-15/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)=85.1989 kcal/mol

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

Topological Properties
Globularity: 0.0164408	Sterimol/B1: 1.969	Sterimol/B2: 3.61794	Sterimol/B3: 3.61818
Sterimol/B4: 8.4567	Sterimol/L: 22.479

Surface and Volume Properties
Accessible surface: 700.143	Positive charged surface: 445.137	Negative charged surface: 255.007	Volume: 355.75
Hydrophobic surface: 535.164	Hydrophilic surface: 164.979

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.