MMsINC Database Search


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MMsINC code: MMs02435296

Type: Neutral
Formula: C₁₃H₁₆O₇

SMILES:

OC(Cc1ccccc1)(C(=O)C(O)C(O)CO)C(O)=O

InChI:

InChI=1/C13H16O7/c14-7-9(15)10(16)11(17)13(20,12(18)19)6-8-4-2-1-3-5-8/h1-5,9-10,14-16,20H,6-7H2,(H,18,19)/t9-,10+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6206 kcal/mol

Physical Properties
Molecular Weight: 284.264 g/mol	logS: -0.93694	SlogP: -1.67203	Reactive groups: 0

Topological Properties
Globularity: 0.0935061	Sterimol/B1: 3.42196	Sterimol/B2: 3.4877	Sterimol/B3: 3.74104
Sterimol/B4: 5.86382	Sterimol/L: 14.0093

Surface and Volume Properties
Accessible surface: 479.953	Positive charged surface: 274.432	Negative charged surface: 205.521	Volume: 249
Hydrophobic surface: 250.046	Hydrophilic surface: 229.907

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02435297
NCID-ZINC05063677