MMsINC Database Search


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MMsINC code: MMs02650507

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O(C(=O)CCc1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C19H28O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3616 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.92857	SlogP: 4.62317	Reactive groups: 1

Topological Properties
Globularity: 0.0892622	Sterimol/B1: 1.99893	Sterimol/B2: 3.49906	Sterimol/B3: 3.70249
Sterimol/B4: 9.01105	Sterimol/L: 15.2099

Surface and Volume Properties
Accessible surface: 577.793	Positive charged surface: 391.75	Negative charged surface: 186.043	Volume: 316.375
Hydrophobic surface: 500.65	Hydrophilic surface: 77.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.