MMsINC Database Search


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MMsINC code: MMs00003567

Type: Neutral
Formula: C₁₄H₆O₈

SMILES:

O1c2c-3c(cc(O)c2O)C(Oc2c-3c(cc(O)c2O)C1=O)=O

InChI:

InChI=1/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.945 kcal/mol

Physical Properties
Molecular Weight: 302.194 g/mol	logS: -4.12406	SlogP: 1.2412	Reactive groups: 0

Topological Properties
Globularity: 0.015805	Sterimol/B1: 2.40085	Sterimol/B2: 2.49326	Sterimol/B3: 3.78951
Sterimol/B4: 6.75339	Sterimol/L: 13.1707

Surface and Volume Properties
Accessible surface: 445.597	Positive charged surface: 246.8	Negative charged surface: 188.318	Volume: 227.875
Hydrophobic surface: 135.216	Hydrophilic surface: 310.381

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: no related molecules available.