MMsINC Database Search


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

MMsINC code: MMs03781234

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O(C)c1c2c(ccc1O)C(=O)c1c(ccc(C)c1O)C2=O

InChI:

InChI=1/C16H12O5/c1-7-3-4-8-11(13(7)18)14(19)9-5-6-10(17)16(21-2)12(9)15(8)20/h3-6,17-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2023 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.37195	SlogP: 2.19022	Reactive groups: 0

Topological Properties
Globularity: 0.0188275	Sterimol/B1: 2.36741	Sterimol/B2: 2.75803	Sterimol/B3: 4.67222
Sterimol/B4: 4.93862	Sterimol/L: 13.9595

Surface and Volume Properties
Accessible surface: 474.663	Positive charged surface: 307.679	Negative charged surface: 166.984	Volume: 252.25
Hydrophobic surface: 334.452	Hydrophilic surface: 140.211

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.