MMsINC Database Search


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

MMsINC code: MMs02861825

Type: Neutral
Formula: C₁₆H₈O₂

SMILES:

O=C1C=C2c3c(cccc3-c3c2cccc3)C1=O

InChI:

InChI=1/C16H8O2/c17-14-8-13-10-5-2-1-4-9(10)11-6-3-7-12(15(11)13)16(14)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.304 kcal/mol

Physical Properties
Molecular Weight: 232.238 g/mol	logS: -5.20773	SlogP: 2.68139	Reactive groups: 1

Topological Properties
Globularity: 0.00474447	Sterimol/B1: 2.31751	Sterimol/B2: 2.3529	Sterimol/B3: 4.13145
Sterimol/B4: 5.97166	Sterimol/L: 11.8989

Surface and Volume Properties
Accessible surface: 411.365	Positive charged surface: 184.065	Negative charged surface: 216.276	Volume: 215.625
Hydrophobic surface: 319.22	Hydrophilic surface: 92.145

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.