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MMsINC code: MMs00009351

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

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

InChI:

InChI=1/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9188 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.93667	SlogP: 2.68827	Reactive groups: 0

Topological Properties
Globularity: 0.16103	Sterimol/B1: 2.96973	Sterimol/B2: 3.04163	Sterimol/B3: 5.55074
Sterimol/B4: 8.17163	Sterimol/L: 13.7222

Surface and Volume Properties
Accessible surface: 556.76	Positive charged surface: 344.757	Negative charged surface: 208.39	Volume: 289.875
Hydrophobic surface: 345.839	Hydrophilic surface: 210.921

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00009352
ACROSORGANICS-ZINC01576243