MMsINC Database Search


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MMsINC code: MMs01556707

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2ccccc2O)C)cc1

InChI:

InChI=1/C20H22N2O5/c1-14(27-20(25)17-4-2-3-5-18(17)23)19(24)21-15-6-8-16(9-7-15)22-10-12-26-13-11-22/h2-9,14,23H,10-13H2,1H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.2 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.94719	SlogP: 2.4128	Reactive groups: 0

Topological Properties
Globularity: 0.0314247	Sterimol/B1: 2.22187	Sterimol/B2: 2.58409	Sterimol/B3: 4.529
Sterimol/B4: 7.23482	Sterimol/L: 20.1163

Surface and Volume Properties
Accessible surface: 656.245	Positive charged surface: 439.454	Negative charged surface: 216.792	Volume: 347.75
Hydrophobic surface: 503.257	Hydrophilic surface: 152.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.