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MMsINC code: MMs02187698

Type: Tautomer
Formula: C₁₈H₁₈O₂

SMILES:

Oc1ccc(cc1)/C(/C(=C\C)/c1ccc(O)cc1)=C\C

InChI:

InChI=1/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1899 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.32868	SlogP: 4.6046	Reactive groups: 0

Topological Properties
Globularity: 0.105677	Sterimol/B1: 2.434	Sterimol/B2: 3.42349	Sterimol/B3: 3.42654
Sterimol/B4: 8.35626	Sterimol/L: 15.5451

Surface and Volume Properties
Accessible surface: 520.453	Positive charged surface: 320.352	Negative charged surface: 200.1	Volume: 276.875
Hydrophobic surface: 397.942	Hydrophilic surface: 122.511

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:

MMs02187697
MICROSOURCE-ZINC00001283