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MMsINC code: MMs03196754

Type: Neutral
Formula: C₁₄H₁₂O₆

SMILES:

o1c(ccc1COc1ccc(cc1OC)C=O)C(O)=O

InChI:

InChI=1/C14H12O6/c1-18-13-6-9(7-15)2-4-11(13)19-8-10-3-5-12(20-10)14(16)17/h2-7H,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6081 kcal/mol

Physical Properties
Molecular Weight: 276.244 g/mol	logS: -3.13354	SlogP: 2.6443	Reactive groups: 1

Topological Properties
Globularity: 0.0699207	Sterimol/B1: 2.45172	Sterimol/B2: 3.79659	Sterimol/B3: 4.1806
Sterimol/B4: 7.432	Sterimol/L: 15.9284

Surface and Volume Properties
Accessible surface: 516.001	Positive charged surface: 320.583	Negative charged surface: 195.418	Volume: 246.875
Hydrophobic surface: 318.695	Hydrophilic surface: 197.306

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

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Ions/Tautomers related molecules

MMs03196755
PUBCHEM-ZINC05068190