MMsINC Database Search


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MMsINC code: MMs02226627

Type: Neutral
Formula: C₁₀H₆O₆

SMILES:

OC1C(=O)C(=O)c2c(cc(O)cc2O)C1=O

InChI:

InChI=1/C10H6O6/c11-3-1-4-6(5(12)2-3)8(14)10(16)9(15)7(4)13/h1-2,9,11-12,15H/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3653 kcal/mol

Physical Properties
Molecular Weight: 222.152 g/mol	logS: -1.54845	SlogP: -0.5932	Reactive groups: 0

Topological Properties
Globularity: 0.0766984	Sterimol/B1: 2.77836	Sterimol/B2: 2.9225	Sterimol/B3: 3.43078
Sterimol/B4: 5.9309	Sterimol/L: 10.4757

Surface and Volume Properties
Accessible surface: 375.919	Positive charged surface: 193.66	Negative charged surface: 182.259	Volume: 174.5
Hydrophobic surface: 113.417	Hydrophilic surface: 262.502

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.