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MMsINC code: MMs02234830

Type: Ionized
Formula: C₁₇H₁₉N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)N(C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C=O

InChI:

InChI=1/C17H20N2O5/c1-17(2,3)24-16(23)19(10-20)14(15(21)22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5842 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -3.37472	SlogP: 1.22237	Reactive groups: 0

Topological Properties
Globularity: 0.303117	Sterimol/B1: 3.73705	Sterimol/B2: 4.18357	Sterimol/B3: 4.48736
Sterimol/B4: 8.15222	Sterimol/L: 11.1865

Surface and Volume Properties
Accessible surface: 537.614	Positive charged surface: 320.306	Negative charged surface: 214.714	Volume: 311.375
Hydrophobic surface: 323.755	Hydrophilic surface: 213.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02234829
NCID-ZINC01576221