MMsINC Database Search


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MMsINC code: MMs00590710

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

OC(=O)CCC(=O)Nc1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C16H20N2O4/c19-14(8-9-15(20)21)17-13-7-3-2-6-12(13)16(22)18-10-4-1-5-11-18/h2-3,6-7H,1,4-5,8-11H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.343 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.14094	SlogP: 2.116	Reactive groups: 0

Topological Properties
Globularity: 0.0684363	Sterimol/B1: 2.50138	Sterimol/B2: 3.53331	Sterimol/B3: 3.703
Sterimol/B4: 8.73248	Sterimol/L: 15.6541

Surface and Volume Properties
Accessible surface: 548.214	Positive charged surface: 371.006	Negative charged surface: 177.208	Volume: 289
Hydrophobic surface: 392.705	Hydrophilic surface: 155.509

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

MMs00590711
CHEMBRIDGE-ZINC00136398