MMsINC Database Search


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MMsINC code: MMs02291238

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O(C)c1cc(cc(OC)c1\C=C\C(=O)[O-])C

InChI:

InChI=1/C12H14O4/c1-8-6-10(15-2)9(4-5-12(13)14)11(7-8)16-3/h4-7H,1-3H3,(H,13,14)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8009 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -2.69523	SlogP: 0.77532	Reactive groups: 0

Topological Properties
Globularity: 0.0619094	Sterimol/B1: 2.78212	Sterimol/B2: 2.97413	Sterimol/B3: 4.45357
Sterimol/B4: 6.96653	Sterimol/L: 12.567

Surface and Volume Properties
Accessible surface: 452.828	Positive charged surface: 310.311	Negative charged surface: 142.517	Volume: 215.125
Hydrophobic surface: 339.986	Hydrophilic surface: 112.842

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:

MMs02291237
NCID-ZINC01651954