MMsINC Database Search


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MMsINC code: MMs00745187

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(CCOc1ccccc1)c1cc(OC)ccc1

InChI:

InChI=1/C15H16O3/c1-16-14-8-5-9-15(12-14)18-11-10-17-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.701 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.33036	SlogP: 3.153	Reactive groups: 0

Topological Properties
Globularity: 0.0343714	Sterimol/B1: 2.37698	Sterimol/B2: 2.57474	Sterimol/B3: 3.54378
Sterimol/B4: 5.41414	Sterimol/L: 16.9129

Surface and Volume Properties
Accessible surface: 514.671	Positive charged surface: 340.629	Negative charged surface: 174.043	Volume: 247.125
Hydrophobic surface: 494.24	Hydrophilic surface: 20.431

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.