MMsINC Database Search


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

MMsINC code: MMs02320157

Type: Neutral
Formula: C₁₃H₈O₃

SMILES:

o1cccc1\C=C/1\Oc2c(cccc2)C\1=O

InChI:

InChI=1/C13H8O3/c14-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-15-9/h1-8H/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3514 kcal/mol

Physical Properties
Molecular Weight: 212.204 g/mol	logS: -4.30006	SlogP: 2.8958	Reactive groups: 1

Topological Properties
Globularity: 1.89297e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0996	Sterimol/B3: 3.99671
Sterimol/B4: 4.79312	Sterimol/L: 13.9942

Surface and Volume Properties
Accessible surface: 417.162	Positive charged surface: 209.349	Negative charged surface: 207.813	Volume: 198.125
Hydrophobic surface: 369.14	Hydrophilic surface: 48.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.