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MMsINC code: MMs00136178

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C17H22N2O4/c20-15(5-4-6-16(21)22)18-14-9-7-13(8-10-14)17(23)19-11-2-1-3-12-19/h7-10H,1-6,11-12H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3505 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.34271	SlogP: 2.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0278849	Sterimol/B1: 2.90558	Sterimol/B2: 3.22188	Sterimol/B3: 3.40926
Sterimol/B4: 5.06331	Sterimol/L: 20.1185

Surface and Volume Properties
Accessible surface: 584.769	Positive charged surface: 405.896	Negative charged surface: 178.872	Volume: 302.375
Hydrophobic surface: 410.053	Hydrophilic surface: 174.716

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

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

MMs00136179
ASINEX-ZINC00468413