MMsINC Database Search


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MMsINC code: MMs02280022

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(C)c1ccc(cc1)C(O)(Cc1ccc(OC)cc1)CC

InChI:

InChI=1/C18H22O3/c1-4-18(19,15-7-11-17(21-3)12-8-15)13-14-5-9-16(20-2)10-6-14/h5-12,19H,4,13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.241 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -3.61501	SlogP: 3.85557	Reactive groups: 0

Topological Properties
Globularity: 0.13923	Sterimol/B1: 2.2706	Sterimol/B2: 3.32261	Sterimol/B3: 4.08826
Sterimol/B4: 10.3346	Sterimol/L: 13.7109

Surface and Volume Properties
Accessible surface: 529.192	Positive charged surface: 384.749	Negative charged surface: 144.443	Volume: 294.625
Hydrophobic surface: 470.318	Hydrophilic surface: 58.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.