MMsINC Database Search


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

MMsINC code: MMs00015411

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

O=C1c2c(ccc(c2)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7094 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -4.87414	SlogP: 3.02437	Reactive groups: 0

Topological Properties
Globularity: 0.0255538	Sterimol/B1: 2.05705	Sterimol/B2: 3.44394	Sterimol/B3: 3.51906
Sterimol/B4: 5.20424	Sterimol/L: 14.4634

Surface and Volume Properties
Accessible surface: 443.163	Positive charged surface: 244.662	Negative charged surface: 198.501	Volume: 230.5
Hydrophobic surface: 350.672	Hydrophilic surface: 92.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.