MMsINC Database Search


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

MMsINC code: MMs02456978

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

O1\C(=C/C(=O)c2ccccc2)\C(=CC1=O)C

InChI:

InChI=1/C13H10O3/c1-9-7-13(15)16-12(9)8-11(14)10-5-3-2-4-6-10/h2-8H,1H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.691 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.66115	SlogP: 2.2563	Reactive groups: 1

Topological Properties
Globularity: 0.00559761	Sterimol/B1: 2.10722	Sterimol/B2: 2.37275	Sterimol/B3: 2.37734
Sterimol/B4: 6.49485	Sterimol/L: 13.685

Surface and Volume Properties
Accessible surface: 432.867	Positive charged surface: 220.109	Negative charged surface: 212.759	Volume: 205
Hydrophobic surface: 330.446	Hydrophilic surface: 102.421

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.