MMsINC Database Search


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MMsINC code: MMs01880187

Type: Ionized
Formula: C₁₈H₂₁N₂O₄+

SMILES:

O1C(=O)C(C2[NH+](CCc3c2[nH]c2c3cccc2)C)=C(OC1(C)C)O

InChI:

InChI=1/C18H20N2O4/c1-18(2)23-16(21)13(17(22)24-18)15-14-11(8-9-20(15)3)10-6-4-5-7-12(10)19-14/h4-7,15,19,21H,8-9H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.51366 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -3.39233	SlogP: 1.45437	Reactive groups: 0

Topological Properties
Globularity: 0.138621	Sterimol/B1: 2.89751	Sterimol/B2: 2.89796	Sterimol/B3: 5.03421
Sterimol/B4: 8.47857	Sterimol/L: 14.3487

Surface and Volume Properties
Accessible surface: 548.267	Positive charged surface: 378.369	Negative charged surface: 163.122	Volume: 310.75
Hydrophobic surface: 393.557	Hydrophilic surface: 154.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01880186
IBS-ZINC04089764