MMsINC Database Search


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MMsINC code: MMs00604141

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O(CC(=O)c1ccc(O)c(O)c1O)c1ccccc1

InChI:

InChI=1/C14H12O5/c15-11-7-6-10(13(17)14(11)18)12(16)8-19-9-4-2-1-3-5-9/h1-7,15,17-18H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4246 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -2.44866	SlogP: 2.0651	Reactive groups: 0

Topological Properties
Globularity: 0.00773653	Sterimol/B1: 2.30201	Sterimol/B2: 2.44627	Sterimol/B3: 3.60495
Sterimol/B4: 4.87231	Sterimol/L: 15.3294

Surface and Volume Properties
Accessible surface: 482.596	Positive charged surface: 280.643	Negative charged surface: 201.952	Volume: 233.875
Hydrophobic surface: 308.565	Hydrophilic surface: 174.031

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.