MMsINC Database Search


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MMsINC code: MMs03245777

Type: Neutral
Formula: C₂₂H₃₈O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(CC(C)(C)C)(C)C)C(C)(C)C

InChI:

InChI=1/C22H38O/c1-19(2,3)14-22(10,11)15-12-16(20(4,5)6)18(23)17(13-15)21(7,8)9/h12-13,23H,14H2,1-11H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.137 kcal/mol

Physical Properties
Molecular Weight: 318.545 g/mol	logS: -8.51565	SlogP: 6.701	Reactive groups: 0

Topological Properties
Globularity: 0.133585	Sterimol/B1: 2.15603	Sterimol/B2: 5.44007	Sterimol/B3: 5.4735
Sterimol/B4: 6.42302	Sterimol/L: 13.7471

Surface and Volume Properties
Accessible surface: 580.581	Positive charged surface: 397.263	Negative charged surface: 183.318	Volume: 362.25
Hydrophobic surface: 397.824	Hydrophilic surface: 182.757

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

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Ions/Tautomers related molecules: no related molecules available.