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MMsINC code: MMs01945042

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

OC(=O)C(NC(=O)Nc1ccc(cc1)C(=O)C)C(CC)C

InChI:

InChI=1/C15H20N2O4/c1-4-9(2)13(14(19)20)17-15(21)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,4H2,1-3H3,(H,19,20)(H2,16,17,21)/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4567 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.98227	SlogP: 2.51	Reactive groups: 0

Topological Properties
Globularity: 0.0421645	Sterimol/B1: 2.49574	Sterimol/B2: 2.52246	Sterimol/B3: 4.05902
Sterimol/B4: 7.34574	Sterimol/L: 16.7402

Surface and Volume Properties
Accessible surface: 548.98	Positive charged surface: 327.831	Negative charged surface: 221.15	Volume: 282
Hydrophobic surface: 341.42	Hydrophilic surface: 207.56

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01945043
IBS-ZINC05388337