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MMsINC code: MMs02300901

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

OC(=O)C(NC(=O)C)CCC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H19NO4/c1-13(21)20-17(19(23)24)11-12-18(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,20,21)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.475 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.37563	SlogP: 2.9058	Reactive groups: 0

Topological Properties
Globularity: 0.0266532	Sterimol/B1: 2.33052	Sterimol/B2: 2.36074	Sterimol/B3: 3.89245
Sterimol/B4: 7.57348	Sterimol/L: 18.1279

Surface and Volume Properties
Accessible surface: 598.185	Positive charged surface: 321.637	Negative charged surface: 265.579	Volume: 313.75
Hydrophobic surface: 436.384	Hydrophilic surface: 161.801

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02300902
NCID-ZINC01664712