MMsINC Database Search


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MMsINC code: MMs01468557

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C20H22N2O5/c1-13(2)27-18-10-4-15(5-11-18)20(25)26-12-19(24)22-17-8-6-16(7-9-17)21-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.711 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.67729	SlogP: 3.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0187494	Sterimol/B1: 2.44962	Sterimol/B2: 2.80707	Sterimol/B3: 4.16018
Sterimol/B4: 7.53187	Sterimol/L: 22.043

Surface and Volume Properties
Accessible surface: 687.768	Positive charged surface: 427.056	Negative charged surface: 260.712	Volume: 352.875
Hydrophobic surface: 504.685	Hydrophilic surface: 183.083

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.