MMsINC Database Search


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MMsINC code: MMs00466095

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)CCCC

InChI:

InChI=1/C15H22O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1684 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.83039	SlogP: 3.941	Reactive groups: 0

Topological Properties
Globularity: 0.0344831	Sterimol/B1: 2.77076	Sterimol/B2: 3.62367	Sterimol/B3: 3.62441
Sterimol/B4: 5.42084	Sterimol/L: 16.9637

Surface and Volume Properties
Accessible surface: 511.388	Positive charged surface: 353.054	Negative charged surface: 158.334	Volume: 260.25
Hydrophobic surface: 402.073	Hydrophilic surface: 109.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.