MMsINC Database Search


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MMsINC code: MMs00747093

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(CCOc1ccc(OC)cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H22O3/c1-14(2)15-4-6-17(7-5-15)20-12-13-21-18-10-8-16(19-3)9-11-18/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.289 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.83472	SlogP: 4.2764	Reactive groups: 0

Topological Properties
Globularity: 0.0314767	Sterimol/B1: 2.57899	Sterimol/B2: 2.99195	Sterimol/B3: 3.88146
Sterimol/B4: 5.14987	Sterimol/L: 20.1913

Surface and Volume Properties
Accessible surface: 590.302	Positive charged surface: 408.666	Negative charged surface: 181.636	Volume: 298.625
Hydrophobic surface: 529.258	Hydrophilic surface: 61.044

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.