MMsINC Database Search


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MMsINC code: MMs02238833

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O1CC(CCC1CCc1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C19H22O3/c20-17-7-1-14(2-8-17)3-11-19-12-6-16(13-22-19)15-4-9-18(21)10-5-15/h1-2,4-5,7-10,16,19-21H,3,6,11-13H2/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5891 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -3.29673	SlogP: 3.99317	Reactive groups: 0

Topological Properties
Globularity: 0.0481553	Sterimol/B1: 2.48461	Sterimol/B2: 2.68134	Sterimol/B3: 4.0549
Sterimol/B4: 5.04923	Sterimol/L: 19.5477

Surface and Volume Properties
Accessible surface: 577.609	Positive charged surface: 384.026	Negative charged surface: 193.582	Volume: 301.5
Hydrophobic surface: 467.874	Hydrophilic surface: 109.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.