MMsINC Database Search


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MMsINC code: MMs02659800

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)=65.8859 kcal/mol

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

Topological Properties
Globularity: 0.328023	Sterimol/B1: 2.34542	Sterimol/B2: 4.72432	Sterimol/B3: 5.11104
Sterimol/B4: 5.83357	Sterimol/L: 10.3847

Surface and Volume Properties
Accessible surface: 439.428	Positive charged surface: 292.356	Negative charged surface: 147.072	Volume: 252.875
Hydrophobic surface: 327.537	Hydrophilic surface: 111.891

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.