MMsINC Database Search


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

MMsINC code: MMs03084594

Type: Neutral
Formula: C₁₅H₈O₅

SMILES:

Oc1c2c(cc(O)c1C=O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C15H8O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-6,17,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2962 kcal/mol

Physical Properties
Molecular Weight: 268.224 g/mol	logS: -3.16721	SlogP: 1.6857	Reactive groups: 1

Topological Properties
Globularity: 0.00470784	Sterimol/B1: 2.097	Sterimol/B2: 2.25115	Sterimol/B3: 3.98844
Sterimol/B4: 4.80318	Sterimol/L: 13.6264

Surface and Volume Properties
Accessible surface: 431.888	Positive charged surface: 245.008	Negative charged surface: 186.88	Volume: 227.5
Hydrophobic surface: 236.756	Hydrophilic surface: 195.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.