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MMsINC code: MMs02823481

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

OC(=O)CN(CC(=O)Nc1ccc(cc1)CCCC)CC(O)=O

InChI:

InChI=1/C16H22N2O5/c1-2-3-4-12-5-7-13(8-6-12)17-14(19)9-18(10-15(20)21)11-16(22)23/h5-8H,2-4,9-11H2,1H3,(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)=112.332 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.49612	SlogP: 1.43887	Reactive groups: 0

Topological Properties
Globularity: 0.0451741	Sterimol/B1: 2.95101	Sterimol/B2: 3.13893	Sterimol/B3: 3.964
Sterimol/B4: 5.71793	Sterimol/L: 19.4344

Surface and Volume Properties
Accessible surface: 596.554	Positive charged surface: 403.221	Negative charged surface: 193.333	Volume: 305.5
Hydrophobic surface: 360.46	Hydrophilic surface: 236.094

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02823482
PUBCHEM-ZINC01844982