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MMsINC code: MMs03472016

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2179 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.23531	SlogP: 2.75517	Reactive groups: 0

Topological Properties
Globularity: 0.117843	Sterimol/B1: 2.42238	Sterimol/B2: 2.66742	Sterimol/B3: 5.17408
Sterimol/B4: 8.72523	Sterimol/L: 14.2724

Surface and Volume Properties
Accessible surface: 579.232	Positive charged surface: 352.415	Negative charged surface: 221.272	Volume: 300.625
Hydrophobic surface: 388.97	Hydrophilic surface: 190.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03472017
PUBCHEM-ZINC05976561