MMsINC Database Search


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MMsINC code: MMs02240160

Type: Ionized
Formula: C₁₃H₁₅O₅-

SMILES:

O(C)c1ccc(C(=O)CC(C(=O)[O-])C)c(O)c1C

InChI:

InChI=1/C13H16O5/c1-7(13(16)17)6-10(14)9-4-5-11(18-3)8(2)12(9)15/h4-5,7,15H,6H2,1-3H3,(H,16,17)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5901 kcal/mol

Physical Properties
Molecular Weight: 251.258 g/mol	logS: -1.76059	SlogP: 0.66802	Reactive groups: 0

Topological Properties
Globularity: 0.0409716	Sterimol/B1: 2.38669	Sterimol/B2: 2.91493	Sterimol/B3: 3.40146
Sterimol/B4: 6.38242	Sterimol/L: 14.9158

Surface and Volume Properties
Accessible surface: 470.878	Positive charged surface: 303.235	Negative charged surface: 167.643	Volume: 234.125
Hydrophobic surface: 319.125	Hydrophilic surface: 151.753

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

MMs02240159
NCID-ZINC01583283