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MMsINC code: MMs01115832

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C)c1cc(NC(=O)c2ccccc2NC(=O)CCC(O)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8225 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.36702	SlogP: 2.7508	Reactive groups: 0

Topological Properties
Globularity: 0.0238734	Sterimol/B1: 2.06425	Sterimol/B2: 2.49993	Sterimol/B3: 3.64386
Sterimol/B4: 10.5017	Sterimol/L: 15.9726

Surface and Volume Properties
Accessible surface: 610.455	Positive charged surface: 392.162	Negative charged surface: 218.294	Volume: 314.375
Hydrophobic surface: 440.752	Hydrophilic surface: 169.703

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

MMs01115833
CHEMSTAR-ZINC04543785