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MMsINC code: MMs02411585

Type: Tautomer
Formula: C₁₈H₁₈O₂

SMILES:

O=C/C(=C(/O)\CCc1ccccc1)/Cc1ccccc1

InChI:

InChI=1/C18H18O2/c19-14-17(13-16-9-5-2-6-10-16)18(20)12-11-15-7-3-1-4-8-15/h1-10,14,20H,11-13H2/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0372 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -3.35324	SlogP: 3.87284	Reactive groups: 1

Topological Properties
Globularity: 0.119243	Sterimol/B1: 2.92645	Sterimol/B2: 3.40015	Sterimol/B3: 3.80207
Sterimol/B4: 6.71784	Sterimol/L: 14.4361

Surface and Volume Properties
Accessible surface: 519.707	Positive charged surface: 304.112	Negative charged surface: 215.595	Volume: 277
Hydrophobic surface: 429.323	Hydrophilic surface: 90.384

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:

MMs02411583
NCID-ZINC04878329