MMsINC Database Search


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MMsINC code: MMs03269634

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1cc(ccc1-c1ccc(cc1O)C(C)(C)C)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.664 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -7.12652	SlogP: 5.3598	Reactive groups: 0

Topological Properties
Globularity: 0.0691513	Sterimol/B1: 2.39498	Sterimol/B2: 2.72081	Sterimol/B3: 4.30549
Sterimol/B4: 5.02065	Sterimol/L: 16.2215

Surface and Volume Properties
Accessible surface: 574.894	Positive charged surface: 383.124	Negative charged surface: 190.082	Volume: 320.5
Hydrophobic surface: 391.087	Hydrophilic surface: 183.807

Pharmacophoric Properties
Hydrogen bond donors: 2	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.