MMsINC Database Search


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

MMsINC code: MMs00850852

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

O1c2c(C=C(C(=O)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C16H10O3/c17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4678 kcal/mol

Physical Properties
Molecular Weight: 250.253 g/mol	logS: -4.87984	SlogP: 2.8719	Reactive groups: 1

Topological Properties
Globularity: 0.0688629	Sterimol/B1: 2.22997	Sterimol/B2: 2.96616	Sterimol/B3: 5.00664
Sterimol/B4: 5.01796	Sterimol/L: 14.5396

Surface and Volume Properties
Accessible surface: 453.785	Positive charged surface: 219.011	Negative charged surface: 234.774	Volume: 234.875
Hydrophobic surface: 371.134	Hydrophilic surface: 82.651

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.