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MMsINC code: MMs01533830

Type: Ionized
Formula: C₁₂H₁₁O₅-

SMILES:

O1c2c(OCC1)cc(cc2OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H12O5/c1-15-9-6-8(2-3-11(13)14)7-10-12(9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3,(H,13,14)/p-1/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0057 kcal/mol

Physical Properties
Molecular Weight: 235.215 g/mol	logS: -2.42053	SlogP: 0.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0339941	Sterimol/B1: 2.47176	Sterimol/B2: 2.86082	Sterimol/B3: 3.03486
Sterimol/B4: 7.59531	Sterimol/L: 14.0008

Surface and Volume Properties
Accessible surface: 450.488	Positive charged surface: 299.575	Negative charged surface: 150.913	Volume: 212.75
Hydrophobic surface: 310.97	Hydrophilic surface: 139.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01533829
ENAMINE-ZINC04205800