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MMsINC code: MMs02632000

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

Oc1ccc(cc1)C1N(CC(O)C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C15H17NO5/c1-8(17)7-16-13(10-3-5-11(19)6-4-10)12(9(2)18)14(20)15(16)21/h3-6,8,12-13,17,19H,7H2,1-2H3/t8-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9362 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -1.76312	SlogP: 0.5261	Reactive groups: 0

Topological Properties
Globularity: 0.244275	Sterimol/B1: 2.88602	Sterimol/B2: 4.26925	Sterimol/B3: 4.9514
Sterimol/B4: 7.98498	Sterimol/L: 11.7623

Surface and Volume Properties
Accessible surface: 513.039	Positive charged surface: 302.732	Negative charged surface: 210.306	Volume: 266.625
Hydrophobic surface: 300.607	Hydrophilic surface: 212.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02632003
PUBCHEM-ZINC00082193