MMsINC Database Search


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MMsINC code: MMs03092443

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O(C(C)(C)C)C1CCCC2=CC(=O)CCC12C

InChI:

InChI=1/C15H24O2/c1-14(2,3)17-13-7-5-6-11-10-12(16)8-9-15(11,13)4/h10,13H,5-9H2,1-4H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.199 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -2.5001	SlogP: 3.6496	Reactive groups: 1

Topological Properties
Globularity: 0.231941	Sterimol/B1: 1.969	Sterimol/B2: 4.79734	Sterimol/B3: 5.27397
Sterimol/B4: 5.50269	Sterimol/L: 11.5383

Surface and Volume Properties
Accessible surface: 444.609	Positive charged surface: 294.72	Negative charged surface: 149.889	Volume: 254.625
Hydrophobic surface: 331.514	Hydrophilic surface: 113.095

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

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.