MMsINC Database Search


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MMsINC code: MMs00484211

Type: Ionized
Formula: C₁₃H₁₉N₂O₅+

SMILES:

Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(OC)=O)CO

InChI:

InChI=1/C13H18N2O5/c1-20-13(19)11(7-16)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,10-11,16-17H,6-7,14H2,1H3,(H,15,18)/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8098 kcal/mol

Physical Properties
Molecular Weight: 283.304 g/mol	logS: -1.10313	SlogP: -1.80473	Reactive groups: 0

Topological Properties
Globularity: 0.0742909	Sterimol/B1: 2.3111	Sterimol/B2: 3.31267	Sterimol/B3: 4.21671
Sterimol/B4: 6.50395	Sterimol/L: 16.7106

Surface and Volume Properties
Accessible surface: 533.358	Positive charged surface: 374.309	Negative charged surface: 159.049	Volume: 266.5
Hydrophobic surface: 324.812	Hydrophilic surface: 208.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00484210
BACHEM-ZINC02561132