MMsINC Database Search


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MMsINC code: MMs02857243

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

OCc1ccccc1\C=C\c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H20O/c1-13-10-14(2)18(15(3)11-13)9-8-16-6-4-5-7-17(16)12-19/h4-11,19H,12H2,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9693 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -5.45184	SlogP: 4.54096	Reactive groups: 0

Topological Properties
Globularity: 0.0712943	Sterimol/B1: 3.21351	Sterimol/B2: 3.73356	Sterimol/B3: 3.984
Sterimol/B4: 5.55104	Sterimol/L: 15.1192

Surface and Volume Properties
Accessible surface: 517.946	Positive charged surface: 314.65	Negative charged surface: 203.296	Volume: 277.125
Hydrophobic surface: 463.878	Hydrophilic surface: 54.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.