MMsINC Database Search


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MMsINC code: MMs03355184

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O=C(CCCCC(=O)C#Cc1ccccc1)CC

InChI:

InChI=1/C16H18O2/c1-2-15(17)10-6-7-11-16(18)13-12-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2029 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.32589	SlogP: 3.14671	Reactive groups: 1

Topological Properties
Globularity: 0.00979897	Sterimol/B1: 2.37617	Sterimol/B2: 2.37645	Sterimol/B3: 3.15993
Sterimol/B4: 5.31142	Sterimol/L: 19.9402

Surface and Volume Properties
Accessible surface: 552.784	Positive charged surface: 339.382	Negative charged surface: 213.402	Volume: 262.75
Hydrophobic surface: 463.739	Hydrophilic surface: 89.045

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.