MMsINC Database Search


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MMsINC code: MMs02867950

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

O(C(=O)C(CCCC)CC)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C18H28O3/c1-6-8-9-13(7-2)17(20)21-14-10-11-16(19)15(12-14)18(3,4)5/h10-13,19H,6-9H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2725 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -5.547	SlogP: 4.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0793029	Sterimol/B1: 3.2465	Sterimol/B2: 4.78075	Sterimol/B3: 4.87007
Sterimol/B4: 5.01247	Sterimol/L: 17.1954

Surface and Volume Properties
Accessible surface: 583.905	Positive charged surface: 406.946	Negative charged surface: 176.959	Volume: 313.875
Hydrophobic surface: 437.542	Hydrophilic surface: 146.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.