MMsINC Database Search


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

MMsINC code: MMs00619641

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O(C)c1ccc2c(cc(OC)cc2)c1C=O

InChI:

InChI=1/C13H12O3/c1-15-10-5-3-9-4-6-13(16-2)12(8-14)11(9)7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5399 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.36963	SlogP: 2.6695	Reactive groups: 1

Topological Properties
Globularity: 0.0108147	Sterimol/B1: 2.37425	Sterimol/B2: 2.37614	Sterimol/B3: 4.37315
Sterimol/B4: 4.70948	Sterimol/L: 14.3231

Surface and Volume Properties
Accessible surface: 419.578	Positive charged surface: 294.169	Negative charged surface: 114.318	Volume: 209.75
Hydrophobic surface: 350.587	Hydrophilic surface: 68.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.