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MMsINC code: MMs01077504

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(CC(O)=O)c1ccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.751 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.21585	SlogP: 3.3869	Reactive groups: 0

Topological Properties
Globularity: 0.0161314	Sterimol/B1: 2.20457	Sterimol/B2: 3.06425	Sterimol/B3: 3.95547
Sterimol/B4: 6.44323	Sterimol/L: 22.6405

Surface and Volume Properties
Accessible surface: 664.337	Positive charged surface: 395.027	Negative charged surface: 269.31	Volume: 351.75
Hydrophobic surface: 438.764	Hydrophilic surface: 225.573

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01077505
CHEMSTAR-ZINC01170817