MMsINC Database Search


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MMsINC code: MMs00732027

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(CCOc1ccc(cc1)C=O)c1c(cccc1C)C

InChI:

InChI=1/C17H18O3/c1-13-4-3-5-14(2)17(13)20-11-10-19-16-8-6-15(12-18)7-9-16/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0142 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.60703	SlogP: 3.57374	Reactive groups: 1

Topological Properties
Globularity: 0.0313651	Sterimol/B1: 2.42331	Sterimol/B2: 3.03876	Sterimol/B3: 3.40048
Sterimol/B4: 7.01571	Sterimol/L: 17.1564

Surface and Volume Properties
Accessible surface: 529.217	Positive charged surface: 326.267	Negative charged surface: 202.95	Volume: 276
Hydrophobic surface: 460.772	Hydrophilic surface: 68.445

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.