MMsINC Database Search


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

MMsINC code: MMs02678140

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1271 kcal/mol

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

Topological Properties
Globularity: 0.152108	Sterimol/B1: 2.19475	Sterimol/B2: 3.75923	Sterimol/B3: 5.56194
Sterimol/B4: 5.74542	Sterimol/L: 14.2489

Surface and Volume Properties
Accessible surface: 468.796	Positive charged surface: 266.335	Negative charged surface: 202.461	Volume: 249.75
Hydrophobic surface: 394.181	Hydrophilic surface: 74.615

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.