MMsINC Database Search


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MMsINC code: MMs02999035

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

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

InChI:

InChI=1/C19H28O2/c1-18(2,3)16(20)12-15(13-17(21)19(4,5)6)14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4386 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -2.94635	SlogP: 4.7808	Reactive groups: 1

Topological Properties
Globularity: 0.157945	Sterimol/B1: 3.00104	Sterimol/B2: 3.57188	Sterimol/B3: 4.6511
Sterimol/B4: 8.44371	Sterimol/L: 13.351

Surface and Volume Properties
Accessible surface: 560.962	Positive charged surface: 369.492	Negative charged surface: 191.47	Volume: 319.5
Hydrophobic surface: 433.502	Hydrophilic surface: 127.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.