MMsINC Database Search


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MMsINC code: MMs03281439

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

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

InChI:

InChI=1/C16H16O2/c1-2-15(17)10-6-7-11-16(18)13-12-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.721 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.61299	SlogP: 2.92271	Reactive groups: 1

Topological Properties
Globularity: 0.00726183	Sterimol/B1: 2.37528	Sterimol/B2: 2.3764	Sterimol/B3: 3.21441
Sterimol/B4: 5.14944	Sterimol/L: 19.961

Surface and Volume Properties
Accessible surface: 544.186	Positive charged surface: 296.789	Negative charged surface: 247.397	Volume: 259.25
Hydrophobic surface: 435.699	Hydrophilic surface: 108.487

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.