MMsINC Database Search


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

MMsINC code: MMs03003417

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=C(C(c1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C16H16O/c1-12-8-10-15(11-9-12)16(13(2)17)14-6-4-3-5-7-14/h3-11,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3001 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -3.875	SlogP: 3.71592	Reactive groups: 0

Topological Properties
Globularity: 0.205392	Sterimol/B1: 3.42007	Sterimol/B2: 3.90646	Sterimol/B3: 3.94583
Sterimol/B4: 6.15473	Sterimol/L: 12.3351

Surface and Volume Properties
Accessible surface: 468.149	Positive charged surface: 265.684	Negative charged surface: 202.465	Volume: 238.75
Hydrophobic surface: 443.145	Hydrophilic surface: 25.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.