MMsINC Database Search


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MMsINC code: MMs00002604

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

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

InChI:

InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4969 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.2264	SlogP: 4.8286	Reactive groups: 0

Topological Properties
Globularity: 0.175462	Sterimol/B1: 2.17674	Sterimol/B2: 2.46043	Sterimol/B3: 5.19232
Sterimol/B4: 7.29287	Sterimol/L: 15.5239

Surface and Volume Properties
Accessible surface: 516.623	Positive charged surface: 325.512	Negative charged surface: 191.111	Volume: 282.25
Hydrophobic surface: 371.531	Hydrophilic surface: 145.092

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

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Ions/Tautomers related molecules: no related molecules available.