MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02455154

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)=27.826 kcal/mol

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

Topological Properties
Globularity: 0.0934977	Sterimol/B1: 2.34337	Sterimol/B2: 3.27044	Sterimol/B3: 4.37063
Sterimol/B4: 4.47442	Sterimol/L: 13.9564

Surface and Volume Properties
Accessible surface: 420.561	Positive charged surface: 237.196	Negative charged surface: 183.365	Volume: 197.875
Hydrophobic surface: 320.794	Hydrophilic surface: 99.767

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:

MMs02455153
NCID-ZINC05368934