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MMsINC code: MMs00163474

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)CCC(O)=O)ccc1N1CCCCC1

InChI:

InChI=1/C16H20N2O5/c19-14(6-7-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-8-2-1-3-9-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6596 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -1.99761	SlogP: 2.1784	Reactive groups: 0

Topological Properties
Globularity: 0.0465071	Sterimol/B1: 3.10211	Sterimol/B2: 3.49897	Sterimol/B3: 4.1243
Sterimol/B4: 6.49262	Sterimol/L: 18.1682

Surface and Volume Properties
Accessible surface: 563.819	Positive charged surface: 399.391	Negative charged surface: 164.428	Volume: 295.375
Hydrophobic surface: 335.638	Hydrophilic surface: 228.181

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00163475
ASINEX-ZINC00785068