MMsINC Database Search


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

MMsINC code: MMs02253118

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C1c2c(CCC1c1ccccc1)cccc2

InChI:

InChI=1/C16H14O/c17-16-14-9-5-4-8-13(14)10-11-15(16)12-6-2-1-3-7-12/h1-9,15H,10-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8127 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.09281	SlogP: 3.59927	Reactive groups: 0

Topological Properties
Globularity: 0.0952745	Sterimol/B1: 3.39421	Sterimol/B2: 3.6725	Sterimol/B3: 3.92018
Sterimol/B4: 4.49724	Sterimol/L: 14.1887

Surface and Volume Properties
Accessible surface: 436.88	Positive charged surface: 250.887	Negative charged surface: 185.993	Volume: 231.25
Hydrophobic surface: 411.791	Hydrophilic surface: 25.089

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.