MMsINC Database Search


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MMsINC code: MMs02179116

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O(C(=O)CC(C)c1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C20H30O2/c1-14(2)18-11-10-15(3)12-19(18)22-20(21)13-16(4)17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13H2,1-4H3/t15-,16+,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1492 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.44379	SlogP: 5.1842	Reactive groups: 1

Topological Properties
Globularity: 0.112702	Sterimol/B1: 2.00992	Sterimol/B2: 3.71007	Sterimol/B3: 3.87319
Sterimol/B4: 9.02512	Sterimol/L: 15.139

Surface and Volume Properties
Accessible surface: 588.501	Positive charged surface: 400.06	Negative charged surface: 188.441	Volume: 335.25
Hydrophobic surface: 496.975	Hydrophilic surface: 91.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.