MMsINC Database Search


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MMsINC code: MMs00778442

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCOc1ccccc1OCC)c1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4073 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.53503	SlogP: 4.49557	Reactive groups: 0

Topological Properties
Globularity: 0.017327	Sterimol/B1: 2.07497	Sterimol/B2: 2.56305	Sterimol/B3: 3.60504
Sterimol/B4: 8.19923	Sterimol/L: 17.1884

Surface and Volume Properties
Accessible surface: 621.112	Positive charged surface: 425.391	Negative charged surface: 195.722	Volume: 317.25
Hydrophobic surface: 565.044	Hydrophilic surface: 56.068

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.