MMsINC Database Search


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MMsINC code: MMs01744196

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O1CC2(COC(=O)C)C(C(C1c1ccccc1)C(=CC2C)C)C

InChI:

InChI=1/C20H26O3/c1-13-10-14(2)20(11-22-16(4)21)12-23-19(18(13)15(20)3)17-8-6-5-7-9-17/h5-10,14-15,18-19H,11-12H2,1-4H3/t14-,15+,18+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.497 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -3.87201	SlogP: 4.2512	Reactive groups: 0

Topological Properties
Globularity: 0.172463	Sterimol/B1: 2.74412	Sterimol/B2: 4.49593	Sterimol/B3: 4.57731
Sterimol/B4: 7.36582	Sterimol/L: 13.6417

Surface and Volume Properties
Accessible surface: 526.285	Positive charged surface: 341.198	Negative charged surface: 185.087	Volume: 315.375
Hydrophobic surface: 442.344	Hydrophilic surface: 83.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.