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MMsINC code: MMs02717842

Type: Ionized
Formula: C₂₀H₂₇N₂O₄+

SMILES:

O(C(=O)CC1[NH+](CCc2c1[nH]c1c2cccc1)CCC(OCC)=O)CC

InChI:

InChI=1/C20H26N2O4/c1-3-25-18(23)10-12-22-11-9-15-14-7-5-6-8-16(14)21-20(15)17(22)13-19(24)26-4-2/h5-8,17,21H,3-4,9-13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0547 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -3.09323	SlogP: 1.65187	Reactive groups: 1

Topological Properties
Globularity: 0.0922037	Sterimol/B1: 2.72383	Sterimol/B2: 4.26601	Sterimol/B3: 4.69163
Sterimol/B4: 7.43778	Sterimol/L: 19.0789

Surface and Volume Properties
Accessible surface: 665.4	Positive charged surface: 478.701	Negative charged surface: 181.391	Volume: 357.625
Hydrophobic surface: 536.235	Hydrophilic surface: 129.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02717841
PUBCHEM-ZINC00639834