MMsINC Database Search


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MMsINC code: MMs01339225

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(=O)c1cc(ccc1C)C)CC(=O)C(C)(C)C

InChI:

InChI=1/C15H20O3/c1-10-6-7-11(2)12(8-10)14(17)18-9-13(16)15(3,4)5/h6-8H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6609 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.65847	SlogP: 3.07544	Reactive groups: 1

Topological Properties
Globularity: 0.0455434	Sterimol/B1: 2.00939	Sterimol/B2: 3.60142	Sterimol/B3: 3.63145
Sterimol/B4: 7.69501	Sterimol/L: 14.6988

Surface and Volume Properties
Accessible surface: 507.466	Positive charged surface: 321.802	Negative charged surface: 185.664	Volume: 259.625
Hydrophobic surface: 404.936	Hydrophilic surface: 102.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.