MMsINC Database Search


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MMsINC code: MMs00260078

Type: Ionized
Formula: C₁₃H₁₉N₂O₄+

SMILES:

o1cccc1C[NH+]1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C13H18N2O4/c1-2-18-12(16)8-11-13(17)14-5-6-15(11)9-10-4-3-7-19-10/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,14,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.078 kcal/mol

Physical Properties
Molecular Weight: 267.305 g/mol	logS: -1.92222	SlogP: -0.6175	Reactive groups: 1

Topological Properties
Globularity: 0.157495	Sterimol/B1: 3.38109	Sterimol/B2: 3.86413	Sterimol/B3: 4.07304
Sterimol/B4: 6.77502	Sterimol/L: 14.0491

Surface and Volume Properties
Accessible surface: 504.108	Positive charged surface: 346.107	Negative charged surface: 158.001	Volume: 257.625
Hydrophobic surface: 377.592	Hydrophilic surface: 126.516

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:

MMs00260077
ASINEX-ZINC01926650