MMsINC Database Search


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MMsINC code: MMs03000151

Type: Neutral
Formula: C₁₉H₂₂O

SMILES:

O=C(CCC(CC)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22O/c1-3-19(2,17-12-8-5-9-13-17)15-14-18(20)16-10-6-4-7-11-16/h4-13H,3,14-15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.005 kcal/mol

Physical Properties
Molecular Weight: 266.384 g/mol	logS: -5.46196	SlogP: 5.0174	Reactive groups: 0

Topological Properties
Globularity: 0.0807363	Sterimol/B1: 2.32225	Sterimol/B2: 3.02006	Sterimol/B3: 5.36312
Sterimol/B4: 6.12537	Sterimol/L: 16.482

Surface and Volume Properties
Accessible surface: 524.264	Positive charged surface: 300.028	Negative charged surface: 224.236	Volume: 292.875
Hydrophobic surface: 457.909	Hydrophilic surface: 66.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.