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MMsINC code: MMs00631040

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C17H16N2O5/c1-11(20)18-13-4-2-12(3-5-13)17(23)19-14-6-8-15(9-7-14)24-10-16(21)22/h2-9H,10H2,1H3,(H,18,20)(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5273 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.61054	SlogP: 2.3607	Reactive groups: 0

Topological Properties
Globularity: 0.00821745	Sterimol/B1: 2.49207	Sterimol/B2: 2.6031	Sterimol/B3: 2.66074
Sterimol/B4: 5.28431	Sterimol/L: 21.3708

Surface and Volume Properties
Accessible surface: 596.902	Positive charged surface: 343.982	Negative charged surface: 252.92	Volume: 299.125
Hydrophobic surface: 393.072	Hydrophilic surface: 203.83

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

MMs00631041
CHEMBRIDGE-ZINC00527780