MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02318912

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(=O)Cc1ccccc1)CC(CC(C)C)(C)C

InChI:

InChI=1/C16H24O2/c1-13(2)11-16(3,4)12-18-15(17)10-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2132 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.30626	SlogP: 3.84457	Reactive groups: 1

Topological Properties
Globularity: 0.0968527	Sterimol/B1: 2.38263	Sterimol/B2: 3.41783	Sterimol/B3: 4.73465
Sterimol/B4: 5.50504	Sterimol/L: 15.2872

Surface and Volume Properties
Accessible surface: 528.77	Positive charged surface: 354.424	Negative charged surface: 174.346	Volume: 274.125
Hydrophobic surface: 433.556	Hydrophilic surface: 95.214

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.