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MMsINC code: MMs03233375

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O=C(\C=C(/O)\c1cc(cc(c1)C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H20O2/c1-12-5-13(2)8-16(7-12)18(20)11-19(21)17-9-14(3)6-15(4)10-17/h5-11,20H,1-4H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5378 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.53327	SlogP: 4.70208	Reactive groups: 1

Topological Properties
Globularity: 0.0115961	Sterimol/B1: 1.969	Sterimol/B2: 2.54396	Sterimol/B3: 3.22
Sterimol/B4: 7.41559	Sterimol/L: 16.8494

Surface and Volume Properties
Accessible surface: 566.746	Positive charged surface: 330.738	Negative charged surface: 236.009	Volume: 292.875
Hydrophobic surface: 509.79	Hydrophilic surface: 56.956

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

MMs03233377
PUBCHEM-ZINC05285853