MMsINC Database Search


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MMsINC code: MMs00579584

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1CCN(CC1)Cc1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C16H22N2O4/c19-15(2-1-3-16(20)21)17-14-6-4-13(5-7-14)12-18-8-10-22-11-9-18/h4-7H,1-3,8-12H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5864 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -1.71135	SlogP: 1.9786	Reactive groups: 0

Topological Properties
Globularity: 0.0388968	Sterimol/B1: 2.69563	Sterimol/B2: 3.23647	Sterimol/B3: 4.09627
Sterimol/B4: 5.11743	Sterimol/L: 19.718

Surface and Volume Properties
Accessible surface: 576.969	Positive charged surface: 429.104	Negative charged surface: 147.865	Volume: 297.125
Hydrophobic surface: 416.366	Hydrophilic surface: 160.603

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.