MMsINC Database Search


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MMsINC code: MMs02660151

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O=C(CCC(=O)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H16O2/c1-2-15(17)9-10-16(18)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8463 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.87199	SlogP: 3.7818	Reactive groups: 1

Topological Properties
Globularity: 0.0101022	Sterimol/B1: 2.37592	Sterimol/B2: 2.37602	Sterimol/B3: 3.55355
Sterimol/B4: 4.62549	Sterimol/L: 17.3457

Surface and Volume Properties
Accessible surface: 496.924	Positive charged surface: 292.889	Negative charged surface: 192.643	Volume: 249
Hydrophobic surface: 414.556	Hydrophilic surface: 82.368

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.