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MMsINC code: MMs02465349

Type: Tautomer
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-11(9(2)13)12(14)10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5282 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.40922	SlogP: 2.9547	Reactive groups: 1

Topological Properties
Globularity: 0.118666	Sterimol/B1: 2.55167	Sterimol/B2: 2.90729	Sterimol/B3: 3.59263
Sterimol/B4: 5.61437	Sterimol/L: 12.1509

Surface and Volume Properties
Accessible surface: 403.066	Positive charged surface: 248.189	Negative charged surface: 154.876	Volume: 198.75
Hydrophobic surface: 327.311	Hydrophilic surface: 75.755

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