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MMsINC code: MMs00633239

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)NCc2ccc(cc2)C(O)=O)cc1)CC

InChI:

InChI=1/C18H18N2O5/c1-2-25-17(23)14-7-9-15(10-8-14)20-18(24)19-11-12-3-5-13(6-4-12)16(21)22/h3-10H,2,11H2,1H3,(H,21,22)(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0355 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.87443	SlogP: 3.1496	Reactive groups: 0

Topological Properties
Globularity: 0.0195767	Sterimol/B1: 2.47274	Sterimol/B2: 3.17639	Sterimol/B3: 3.55821
Sterimol/B4: 5.14105	Sterimol/L: 22.5546

Surface and Volume Properties
Accessible surface: 642.91	Positive charged surface: 397.74	Negative charged surface: 245.17	Volume: 317.125
Hydrophobic surface: 413.379	Hydrophilic surface: 229.531

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

MMs00633240
CHEMBRIDGE-ZINC00610081