MMsINC Database Search


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MMsINC code: MMs02810411

Type: Neutral
Formula: C₁₈H₁₆O

SMILES:

O=C1CC(CC(=C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16O/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-10,12,17H,11,13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3959 kcal/mol

Physical Properties
Molecular Weight: 248.325 g/mol	logS: -4.13526	SlogP: 4.2167	Reactive groups: 1

Topological Properties
Globularity: 0.117045	Sterimol/B1: 2.8848	Sterimol/B2: 3.41088	Sterimol/B3: 4.19364
Sterimol/B4: 6.86378	Sterimol/L: 14.6125

Surface and Volume Properties
Accessible surface: 488.344	Positive charged surface: 273.152	Negative charged surface: 215.193	Volume: 260.25
Hydrophobic surface: 441.058	Hydrophilic surface: 47.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.