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MMsINC code: MMs00008540

Type: Ionized
Formula: C₁₇H₁₉N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)N1Cc2[nH]c3c(c2CC1C(=O)[O-])cccc3

InChI:

InChI=1/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8856 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -3.36645	SlogP: 1.84597	Reactive groups: 0

Topological Properties
Globularity: 0.0959765	Sterimol/B1: 3.8468	Sterimol/B2: 3.91973	Sterimol/B3: 4.74228
Sterimol/B4: 5.72124	Sterimol/L: 15.3425

Surface and Volume Properties
Accessible surface: 552.771	Positive charged surface: 334.636	Negative charged surface: 213.005	Volume: 297
Hydrophobic surface: 380.687	Hydrophilic surface: 172.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00008539
ACROSORGANICS-ZINC01081343