MMsINC Database Search


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MMsINC code: MMs00349314

Type: Tautomer
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1ccccc1C1N(CCNCCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H22N2O5/c1-11(21)14-15(12-5-3-4-6-13(12)24-2)19(17(23)16(14)22)9-7-18-8-10-20/h3-6,14-15,18,20H,7-10H2,1-2H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7273 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -1.61518	SlogP: 0.0302	Reactive groups: 0

Topological Properties
Globularity: 0.160214	Sterimol/B1: 3.90974	Sterimol/B2: 4.91752	Sterimol/B3: 5.64257
Sterimol/B4: 5.77839	Sterimol/L: 15.2106

Surface and Volume Properties
Accessible surface: 573.238	Positive charged surface: 397.479	Negative charged surface: 175.759	Volume: 313.875
Hydrophobic surface: 396.705	Hydrophilic surface: 176.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00349312
ASINEX-ZINC04535647