MMsINC Database Search


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MMsINC code: MMs00729661

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(CCOc1ccc(cc1)C=O)c1ccccc1C

InChI:

InChI=1/C16H16O3/c1-13-4-2-3-5-16(13)19-11-10-18-15-8-6-14(12-17)7-9-15/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0554 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.44656	SlogP: 3.26532	Reactive groups: 1

Topological Properties
Globularity: 0.0469684	Sterimol/B1: 2.0891	Sterimol/B2: 2.14451	Sterimol/B3: 4.31979
Sterimol/B4: 6.02281	Sterimol/L: 17.2

Surface and Volume Properties
Accessible surface: 519.597	Positive charged surface: 324.877	Negative charged surface: 194.719	Volume: 257.125
Hydrophobic surface: 451.916	Hydrophilic surface: 67.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.