MMsINC Database Search


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MMsINC code: MMs02900361

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)C=C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C18H18O2/c1-4-17(19)20-16-12-10-15(11-13-16)18(2,3)14-8-6-5-7-9-14/h4-13H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.421 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.37409	SlogP: 4.1039	Reactive groups: 0

Topological Properties
Globularity: 0.112915	Sterimol/B1: 2.27661	Sterimol/B2: 2.82662	Sterimol/B3: 4.70205
Sterimol/B4: 6.43768	Sterimol/L: 16.1766

Surface and Volume Properties
Accessible surface: 524.784	Positive charged surface: 289.842	Negative charged surface: 234.942	Volume: 278.375
Hydrophobic surface: 416.199	Hydrophilic surface: 108.585

Pharmacophoric Properties
Hydrogen bond donors: 0	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.