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MMsINC code: MMs02234342

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C16H22N2O5/c1-11(2)8-13(15(20)21)18-14(19)9-17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7233 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.33566	SlogP: 1.7947	Reactive groups: 0

Topological Properties
Globularity: 0.0517048	Sterimol/B1: 2.05036	Sterimol/B2: 2.76522	Sterimol/B3: 5.44666
Sterimol/B4: 6.92817	Sterimol/L: 18.9079

Surface and Volume Properties
Accessible surface: 620.813	Positive charged surface: 393.905	Negative charged surface: 226.908	Volume: 311
Hydrophobic surface: 383.463	Hydrophilic surface: 237.35

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02234343
NCID-ZINC01575533