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MMsINC code: MMs02465353

Type: Tautomer
Formula: C₁₄H₁₈O₂

SMILES:

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

InChI:

InChI=1/C14H18O2/c1-3-4-10-13(11(2)15)14(16)12-8-6-5-7-9-12/h5-9,15H,3-4,10H2,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7274 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.43966	SlogP: 3.8915	Reactive groups: 1

Topological Properties
Globularity: 0.163326	Sterimol/B1: 2.24706	Sterimol/B2: 3.27486	Sterimol/B3: 4.50696
Sterimol/B4: 7.25403	Sterimol/L: 12.8671

Surface and Volume Properties
Accessible surface: 469.328	Positive charged surface: 280.329	Negative charged surface: 188.999	Volume: 233.625
Hydrophobic surface: 388.936	Hydrophilic surface: 80.392

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:

MMs02465351
NCID-ZINC05479736