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MMsINC code: MMs01734243

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCC(O)=O

InChI:

InChI=1/C18H18N2O5/c1-25-13-8-6-12(7-9-13)17(23)20-15-5-3-2-4-14(15)18(24)19-11-10-16(21)22/h2-9H,10-11H2,1H3,(H,19,24)(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3207 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.42914	SlogP: 2.152	Reactive groups: 0

Topological Properties
Globularity: 0.0193269	Sterimol/B1: 2.53372	Sterimol/B2: 3.13937	Sterimol/B3: 3.19805
Sterimol/B4: 10.1315	Sterimol/L: 16.4372

Surface and Volume Properties
Accessible surface: 603.07	Positive charged surface: 382.609	Negative charged surface: 220.461	Volume: 315.25
Hydrophobic surface: 432.532	Hydrophilic surface: 170.538

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

MMs01734244
IBS-ZINC00274151