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MMsINC code: MMs03478326

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCOC)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C19H18N2O5/c1-26-10-9-21-16(13-3-2-4-14(22)11-13)15(18(24)19(21)25)17(23)12-5-7-20-8-6-12/h2-8,11,16,22,24H,9-10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.61 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -2.38515	SlogP: 2.1074	Reactive groups: 1

Topological Properties
Globularity: 0.179215	Sterimol/B1: 3.69278	Sterimol/B2: 4.49318	Sterimol/B3: 4.58719
Sterimol/B4: 6.92139	Sterimol/L: 15.1621

Surface and Volume Properties
Accessible surface: 574.062	Positive charged surface: 406.852	Negative charged surface: 167.21	Volume: 325.125
Hydrophobic surface: 399.586	Hydrophilic surface: 174.476

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03478327
PUBCHEM-ZINC05986144