MMsINC Database Search


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MMsINC code: MMs00741749

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O(c1c(O)c(ccc1C(C)(C)C)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C20H26O2/c1-19(2,3)15-12-13-16(20(4,5)6)18(17(15)21)22-14-10-8-7-9-11-14/h7-13,21H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.452 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.2179	SlogP: 5.7795	Reactive groups: 0

Topological Properties
Globularity: 0.177852	Sterimol/B1: 3.23979	Sterimol/B2: 4.29891	Sterimol/B3: 5.08775
Sterimol/B4: 6.07326	Sterimol/L: 12.9241

Surface and Volume Properties
Accessible surface: 537.756	Positive charged surface: 347.319	Negative charged surface: 190.436	Volume: 317.875
Hydrophobic surface: 421.602	Hydrophilic surface: 116.154

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.