MMsINC Database Search


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MMsINC code: MMs01877720

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O(CC(=O)c1ccc(O)cc1O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O6/c16-9-5-6-10(12(17)7-9)13(18)8-21-14-4-2-1-3-11(14)15(19)20/h1-7,16-17H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2618 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -2.78001	SlogP: 2.0577	Reactive groups: 0

Topological Properties
Globularity: 0.00605845	Sterimol/B1: 2.37104	Sterimol/B2: 2.37786	Sterimol/B3: 3.18092
Sterimol/B4: 6.49346	Sterimol/L: 15.4371

Surface and Volume Properties
Accessible surface: 504.812	Positive charged surface: 294.422	Negative charged surface: 210.39	Volume: 252
Hydrophobic surface: 293.146	Hydrophilic surface: 211.666

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01877721
IBS-ZINC04046682