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MMsINC code: MMs03471653

Type: Tautomer
Formula: C₁₆H₂₀N₂O₅

SMILES:

Oc1cc(ccc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C16H20N2O5/c1-10(20)13-14(11-3-2-4-12(21)9-11)18(16(23)15(13)22)7-5-17-6-8-19/h2-4,9,14,17,19-21H,5-8H2,1H3/b13-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1673 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -1.30451	SlogP: 0.354	Reactive groups: 1

Topological Properties
Globularity: 0.129184	Sterimol/B1: 2.57229	Sterimol/B2: 2.89164	Sterimol/B3: 4.95925
Sterimol/B4: 8.45879	Sterimol/L: 15.0356

Surface and Volume Properties
Accessible surface: 567.007	Positive charged surface: 368.453	Negative charged surface: 198.554	Volume: 296.625
Hydrophobic surface: 350.486	Hydrophilic surface: 216.521

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs03471650
PUBCHEM-ZINC05976180