MMsINC Database Search


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MMsINC code: MMs00533057

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)[O-])CCCOC

InChI:

InChI=1/C13H15NO4/c1-18-7-3-6-14-8-9-4-2-5-10(13(16)17)11(9)12(14)15/h2,4-5H,3,6-8H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3045 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.12168	SlogP: 0.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0491404	Sterimol/B1: 2.42716	Sterimol/B2: 3.90984	Sterimol/B3: 4.64395
Sterimol/B4: 4.67514	Sterimol/L: 14.8314

Surface and Volume Properties
Accessible surface: 473.057	Positive charged surface: 309.14	Negative charged surface: 163.918	Volume: 234
Hydrophobic surface: 343.964	Hydrophilic surface: 129.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00533056
CHEMBLOCK-ZINC02586697