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MMsINC code: MMs02336299

Type: Ionized
Formula: C₁₃H₁₅O₅-

SMILES:

O(C)c1cc(ccc1)C(C(CC(O)=O)C(=O)[O-])C

InChI:

InChI=1/C13H16O5/c1-8(11(13(16)17)7-12(14)15)9-4-3-5-10(6-9)18-2/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)/p-1/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6517 kcal/mol

Physical Properties
Molecular Weight: 251.258 g/mol	logS: -1.87604	SlogP: 0.6395	Reactive groups: 0

Topological Properties
Globularity: 0.134169	Sterimol/B1: 2.00364	Sterimol/B2: 2.51969	Sterimol/B3: 5.20089
Sterimol/B4: 6.13207	Sterimol/L: 14.2622

Surface and Volume Properties
Accessible surface: 469.986	Positive charged surface: 280.34	Negative charged surface: 189.646	Volume: 238
Hydrophobic surface: 289.494	Hydrophilic surface: 180.492

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

MMs02336298
NCID-ZINC01708484