MMsINC Database Search


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MMsINC code: MMs02252831

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(CC)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H16O2/c1-2-15(13-9-5-3-6-10-13)18-16(17)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3216 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.06349	SlogP: 4.0902	Reactive groups: 0

Topological Properties
Globularity: 0.0965587	Sterimol/B1: 2.18593	Sterimol/B2: 2.46065	Sterimol/B3: 4.30628
Sterimol/B4: 7.25547	Sterimol/L: 14.111

Surface and Volume Properties
Accessible surface: 482.498	Positive charged surface: 273.368	Negative charged surface: 209.13	Volume: 250.75
Hydrophobic surface: 441.916	Hydrophilic surface: 40.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.