MMsINC Database Search


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MMsINC code: MMs01820761

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C21H26O2/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22)14-10-8-7-9-11-14/h7-13,23H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.958 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -6.508	SlogP: 5.2182	Reactive groups: 0

Topological Properties
Globularity: 0.113176	Sterimol/B1: 1.969	Sterimol/B2: 3.71023	Sterimol/B3: 3.85898
Sterimol/B4: 8.82887	Sterimol/L: 14.5885

Surface and Volume Properties
Accessible surface: 555.948	Positive charged surface: 336.367	Negative charged surface: 219.58	Volume: 329.875
Hydrophobic surface: 413.491	Hydrophilic surface: 142.457

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

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Ions/Tautomers related molecules: no related molecules available.