MMsINC Database Search


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

MMsINC code: MMs02164092

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1c2c(cc(cc2)C(OCC)=O)C(=O)c2cc(O)ccc12

InChI:

InChI=1/C16H12O5/c1-2-20-16(19)9-3-5-13-11(7-9)15(18)12-8-10(17)4-6-14(12)21-13/h3-8,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2526 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -4.35363	SlogP: 2.9056	Reactive groups: 0

Topological Properties
Globularity: 0.01097	Sterimol/B1: 2.38318	Sterimol/B2: 2.71775	Sterimol/B3: 3.95341
Sterimol/B4: 4.56418	Sterimol/L: 17.4733

Surface and Volume Properties
Accessible surface: 507.551	Positive charged surface: 303.867	Negative charged surface: 203.684	Volume: 256.375
Hydrophobic surface: 358.022	Hydrophilic surface: 149.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.