MMsINC Database Search


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MMsINC code: MMs03000150

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9968 kcal/mol

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

Topological Properties
Globularity: 0.0807766	Sterimol/B1: 2.32158	Sterimol/B2: 3.01759	Sterimol/B3: 5.36603
Sterimol/B4: 6.12522	Sterimol/L: 16.4824

Surface and Volume Properties
Accessible surface: 524.128	Positive charged surface: 301.311	Negative charged surface: 222.817	Volume: 293
Hydrophobic surface: 457.85	Hydrophilic surface: 66.278

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.