MMsINC Database Search


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MMsINC code: MMs03167873

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC)C(OC)=O)C

InChI:

InChI=1/C16H22N2O5/c1-4-13(15(20)22-3)18-14(19)11(2)17-16(21)23-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,21)(H,18,19)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8437 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.04476	SlogP: 1.6355	Reactive groups: 0

Topological Properties
Globularity: 0.0691641	Sterimol/B1: 2.46432	Sterimol/B2: 4.23189	Sterimol/B3: 4.57834
Sterimol/B4: 6.31234	Sterimol/L: 19.8204

Surface and Volume Properties
Accessible surface: 616.363	Positive charged surface: 413.318	Negative charged surface: 203.045	Volume: 312.125
Hydrophobic surface: 451.349	Hydrophilic surface: 165.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.