MMsINC Database Search


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

MMsINC code: MMs02465348

Type: Tautomer
Formula: C₁₂H₁₄O₂

SMILES:

O=C(\C(=C(\O)/C)\CC)c1ccccc1

InChI:

InChI=1/C12H14O2/c1-3-11(9(2)13)12(14)10-7-5-4-6-8-10/h4-8,13H,3H2,1-2H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2876 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.40922	SlogP: 3.1113	Reactive groups: 1

Topological Properties
Globularity: 0.204312	Sterimol/B1: 2.42321	Sterimol/B2: 3.50314	Sterimol/B3: 4.60595
Sterimol/B4: 6.46185	Sterimol/L: 11.81

Surface and Volume Properties
Accessible surface: 406.616	Positive charged surface: 234.63	Negative charged surface: 171.986	Volume: 200.625
Hydrophobic surface: 318.016	Hydrophilic surface: 88.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02465346
NCID-ZINC05479735