MMsINC Database Search


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MMsINC code: MMs00747138

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCOc1cc(ccc1)C(C)C)c1ccc(cc1OC)C

InChI:

InChI=1/C19H24O3/c1-14(2)16-6-5-7-17(13-16)21-10-11-22-18-9-8-15(3)12-19(18)20-4/h5-9,12-14H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4514 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -5.30864	SlogP: 4.58482	Reactive groups: 0

Topological Properties
Globularity: 0.0566651	Sterimol/B1: 2.835	Sterimol/B2: 4.6159	Sterimol/B3: 4.71895
Sterimol/B4: 4.97698	Sterimol/L: 17.7625

Surface and Volume Properties
Accessible surface: 614.726	Positive charged surface: 434.704	Negative charged surface: 180.022	Volume: 313.875
Hydrophobic surface: 557.16	Hydrophilic surface: 57.566

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.