MMsINC Database Search


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MMsINC code: MMs00778314

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(CCOc1ccc(OC)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C17H20O3/c1-13-4-5-14(2)17(12-13)20-11-10-19-16-8-6-15(18-3)7-9-16/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2549 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.96475	SlogP: 3.76984	Reactive groups: 0

Topological Properties
Globularity: 0.042762	Sterimol/B1: 2.19472	Sterimol/B2: 3.38589	Sterimol/B3: 3.45224
Sterimol/B4: 6.90674	Sterimol/L: 18.0242

Surface and Volume Properties
Accessible surface: 562.103	Positive charged surface: 387.943	Negative charged surface: 174.159	Volume: 281.75
Hydrophobic surface: 547.338	Hydrophilic surface: 14.765

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.