MMsINC Database Search


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

MMsINC code: MMs02091208

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)ccc2

InChI:

InChI=1/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0994 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.82459	SlogP: 2.714	Reactive groups: 1

Topological Properties
Globularity: 0.00341401	Sterimol/B1: 2.16759	Sterimol/B2: 2.29212	Sterimol/B3: 2.56588
Sterimol/B4: 6.36397	Sterimol/L: 14.8094

Surface and Volume Properties
Accessible surface: 457.524	Positive charged surface: 249.611	Negative charged surface: 207.913	Volume: 229.375
Hydrophobic surface: 324.977	Hydrophilic surface: 132.547

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.