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MMsINC code: MMs01731940

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(CC(O)CNC(C)C)c1cc2c([nH]cc2CC(OC)=O)cc1

InChI:

InChI=1/C17H24N2O4/c1-11(2)18-9-13(20)10-23-14-4-5-16-15(7-14)12(8-19-16)6-17(21)22-3/h4-5,7-8,11,13,18-20H,6,9-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.38718	SlogP: 1.62107	Reactive groups: 1

Topological Properties
Globularity: 0.0337545	Sterimol/B1: 2.91275	Sterimol/B2: 3.44518	Sterimol/B3: 4.73679
Sterimol/B4: 6.32191	Sterimol/L: 18.2088

Surface and Volume Properties
Accessible surface: 622.738	Positive charged surface: 447.868	Negative charged surface: 171.793	Volume: 319.5
Hydrophobic surface: 439.696	Hydrophilic surface: 183.042

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

MMs01731941
IBS-ZINC00192525