MMsINC Database Search


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MMsINC code: MMs00021160

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

O=C(C)c1ccc(cc1)C#Cc1ccccc1

InChI:

InChI=1/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5964 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -4.36685	SlogP: 3.28901	Reactive groups: 0

Topological Properties
Globularity: 0.00293499	Sterimol/B1: 2.3747	Sterimol/B2: 2.37541	Sterimol/B3: 3.0338
Sterimol/B4: 4.78417	Sterimol/L: 16.9583

Surface and Volume Properties
Accessible surface: 487.924	Positive charged surface: 243.953	Negative charged surface: 243.971	Volume: 233.625
Hydrophobic surface: 447.739	Hydrophilic surface: 40.185

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.