MMsINC Database Search


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

MMsINC code: MMs02678141

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(C(C)c1ccccc1)c1ccccc1)C=O

InChI:

InChI=1/C16H16O2/c1-13(14-8-4-2-5-9-14)16(18-12-17)15-10-6-3-7-11-15/h2-13,16H,1H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8064 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.69403	SlogP: 3.7999	Reactive groups: 0

Topological Properties
Globularity: 0.28685	Sterimol/B1: 2.09515	Sterimol/B2: 2.91847	Sterimol/B3: 4.37532
Sterimol/B4: 8.26662	Sterimol/L: 11.3815

Surface and Volume Properties
Accessible surface: 470.061	Positive charged surface: 275.382	Negative charged surface: 194.679	Volume: 250.875
Hydrophobic surface: 381.678	Hydrophilic surface: 88.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.