MMsINC Database Search


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MMsINC code: MMs02369226

Type: Ionized
Formula: C₁₂H₁₃O₂-

SMILES:

O=C([O-])CC\C(=C\c1ccccc1)\C

InChI:

InChI=1/C12H14O2/c1-10(7-8-12(13)14)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,13,14)/p-1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0557 kcal/mol

Physical Properties
Molecular Weight: 189.234 g/mol	logS: -2.84169	SlogP: 1.62	Reactive groups: 0

Topological Properties
Globularity: 0.135919	Sterimol/B1: 2.42065	Sterimol/B2: 2.83531	Sterimol/B3: 3.92346
Sterimol/B4: 7.33758	Sterimol/L: 10.7704

Surface and Volume Properties
Accessible surface: 412.085	Positive charged surface: 223.337	Negative charged surface: 188.748	Volume: 198.625
Hydrophobic surface: 314.896	Hydrophilic surface: 97.189

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

MMs02369225
NCID-ZINC01764866