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MMsINC code: MMs03472012

Type: Ionized
Formula: C₁₇H₁₉N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc2c(nc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)9-11-8-12-6-4-5-7-13(12)18-10-11/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1318 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -3.49576	SlogP: 1.42047	Reactive groups: 0

Topological Properties
Globularity: 0.180163	Sterimol/B1: 2.23018	Sterimol/B2: 3.18613	Sterimol/B3: 5.28839
Sterimol/B4: 8.88725	Sterimol/L: 12.5756

Surface and Volume Properties
Accessible surface: 538.961	Positive charged surface: 326.666	Negative charged surface: 209.957	Volume: 303.375
Hydrophobic surface: 360.855	Hydrophilic surface: 178.106

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:

MMs03472011
PUBCHEM-ZINC05976557