MMsINC Database Search


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MMsINC code: MMs03260618

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O(C)c1cc(ccc1OC)\C=C(\C(=O)[O-])/C

InChI:

InChI=1/C12H14O4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3,(H,13,14)/p-1/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8503 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -2.23826	SlogP: 0.857	Reactive groups: 0

Topological Properties
Globularity: 0.0650646	Sterimol/B1: 2.6508	Sterimol/B2: 3.56261	Sterimol/B3: 4.32039
Sterimol/B4: 6.26591	Sterimol/L: 13.4028

Surface and Volume Properties
Accessible surface: 443.237	Positive charged surface: 300.825	Negative charged surface: 142.412	Volume: 214.875
Hydrophobic surface: 357.274	Hydrophilic surface: 85.963

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:

MMs03260617
PUBCHEM-ZINC05411908