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MMsINC code: MMs02552858

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

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

InChI:

InChI=1/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.977 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.07904	SlogP: 1.74367	Reactive groups: 0

Topological Properties
Globularity: 0.171938	Sterimol/B1: 2.97645	Sterimol/B2: 3.94975	Sterimol/B3: 3.95801
Sterimol/B4: 8.77348	Sterimol/L: 13.591

Surface and Volume Properties
Accessible surface: 562.634	Positive charged surface: 338.172	Negative charged surface: 221.616	Volume: 308
Hydrophobic surface: 367.782	Hydrophilic surface: 194.852

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

MMs02552857
OAKWOOD-ZINC04299263