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MMsINC code: MMs02404853

Type: Ionized
Formula: C₁₃H₁₅O₅-

SMILES:

O(C)c1cc2c(CC(C(=O)[O-])C(CO)C2O)cc1

InChI:

InChI=1/C13H16O5/c1-18-8-3-2-7-4-10(13(16)17)11(6-14)12(15)9(7)5-8/h2-3,5,10-12,14-15H,4,6H2,1H3,(H,16,17)/p-1/t10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2625 kcal/mol

Physical Properties
Molecular Weight: 251.258 g/mol	logS: -1.27671	SlogP: -0.64523	Reactive groups: 0

Topological Properties
Globularity: 0.0611269	Sterimol/B1: 2.96425	Sterimol/B2: 3.50244	Sterimol/B3: 3.6492
Sterimol/B4: 5.01868	Sterimol/L: 13.2378

Surface and Volume Properties
Accessible surface: 449.573	Positive charged surface: 293.446	Negative charged surface: 156.127	Volume: 229.25
Hydrophobic surface: 283.694	Hydrophilic surface: 165.879

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

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:

MMs02404852
NCID-ZINC04777631