MMsINC Database Search


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MMsINC code: MMs03330714

Type: Tautomer
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-11(13)9(2)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)=52.8344 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.09577	SlogP: 3.1113	Reactive groups: 1

Topological Properties
Globularity: 0.13318	Sterimol/B1: 2.56	Sterimol/B2: 3.13028	Sterimol/B3: 4.78218
Sterimol/B4: 5.35753	Sterimol/L: 12.2519

Surface and Volume Properties
Accessible surface: 406.261	Positive charged surface: 224.772	Negative charged surface: 181.488	Volume: 199.375
Hydrophobic surface: 320.082	Hydrophilic surface: 86.179

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:

MMs03330713
PUBCHEM-ZINC05633942