MMsINC Database Search


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

MMsINC code: MMs02847347

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

Oc1cc(cc(O)c1)C(=O)c1ccccc1

InChI:

InChI=1/C13H10O3/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6774 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -2.73379	SlogP: 2.3288	Reactive groups: 0

Topological Properties
Globularity: 0.0409644	Sterimol/B1: 2.75879	Sterimol/B2: 2.76964	Sterimol/B3: 3.94047
Sterimol/B4: 4.98646	Sterimol/L: 12.7969

Surface and Volume Properties
Accessible surface: 415.286	Positive charged surface: 227.714	Negative charged surface: 187.572	Volume: 200.75
Hydrophobic surface: 275.557	Hydrophilic surface: 139.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.