MMsINC Database Search


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MMsINC code: MMs02883215

Type: Neutral
Formula: C₂₂H₃₈O

SMILES:

OC(CC(C)(C)C)c1ccc(cc1CC(C)(C)C)CC(C)(C)C

InChI:

InChI=1/C22H38O/c1-20(2,3)13-16-10-11-18(19(23)15-22(7,8)9)17(12-16)14-21(4,5)6/h10-12,19,23H,13-15H2,1-9H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.146 kcal/mol

Physical Properties
Molecular Weight: 318.545 g/mol	logS: -8.30014	SlogP: 6.42884	Reactive groups: 0

Topological Properties
Globularity: 0.136535	Sterimol/B1: 2.41601	Sterimol/B2: 4.53181	Sterimol/B3: 5.46485
Sterimol/B4: 6.38201	Sterimol/L: 14.9173

Surface and Volume Properties
Accessible surface: 589.564	Positive charged surface: 406.794	Negative charged surface: 182.77	Volume: 370.75
Hydrophobic surface: 430.386	Hydrophilic surface: 159.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.