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MMsINC code: MMs01421816

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C16H22N2O5/c1-11(2)17-16(21)18-14(19)10-23-15(20)9-6-12-4-7-13(22-3)8-5-12/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9482 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.8159	SlogP: 1.40517	Reactive groups: 1

Topological Properties
Globularity: 0.0236007	Sterimol/B1: 2.2618	Sterimol/B2: 2.99604	Sterimol/B3: 4.07013
Sterimol/B4: 5.6092	Sterimol/L: 22.2773

Surface and Volume Properties
Accessible surface: 636.172	Positive charged surface: 437.774	Negative charged surface: 198.398	Volume: 312.625
Hydrophobic surface: 439.436	Hydrophilic surface: 196.736

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.