MMsINC Database Search


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MMsINC code: MMs00740024

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCCOc1ccc(OC)cc1)c1ccccc1CC

InChI:

InChI=1/C19H24O3/c1-3-16-8-4-5-9-19(16)22-15-7-6-14-21-18-12-10-17(20-2)11-13-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.554 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.40959	SlogP: 4.49557	Reactive groups: 0

Topological Properties
Globularity: 0.0136285	Sterimol/B1: 2.07821	Sterimol/B2: 2.54727	Sterimol/B3: 3.44628
Sterimol/B4: 7.36085	Sterimol/L: 20.2354

Surface and Volume Properties
Accessible surface: 625.59	Positive charged surface: 435.52	Negative charged surface: 190.07	Volume: 316.875
Hydrophobic surface: 586.038	Hydrophilic surface: 39.552

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.