MMsINC Database Search


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MMsINC code: MMs03312250

Type: Neutral
Formula: C₁₄H₁₂O₆

SMILES:

o1c(C)c(cc1C(O)=O)COc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5433 kcal/mol

Physical Properties
Molecular Weight: 276.244 g/mol	logS: -3.20692	SlogP: 2.82982	Reactive groups: 0

Topological Properties
Globularity: 0.00643187	Sterimol/B1: 1.969	Sterimol/B2: 2.37473	Sterimol/B3: 2.51181
Sterimol/B4: 7.4151	Sterimol/L: 16.935

Surface and Volume Properties
Accessible surface: 503.95	Positive charged surface: 277.711	Negative charged surface: 226.239	Volume: 244.625
Hydrophobic surface: 289.479	Hydrophilic surface: 214.471

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03312251
PUBCHEM-ZINC05576850