MMsINC Database Search


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MMsINC code: MMs02176885

Type: Neutral
Formula: C₁₅H₁₂O₈

SMILES:

Oc1cc(cc(O)c1Cc1c(O)cc(cc1O)C(O)=O)C(O)=O

InChI:

InChI=1/C15H12O8/c16-10-1-6(14(20)21)2-11(17)8(10)5-9-12(18)3-7(15(22)23)4-13(9)19/h1-4,16-19H,5H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9673 kcal/mol

Physical Properties
Molecular Weight: 320.253 g/mol	logS: -1.67881	SlogP: 1.49617	Reactive groups: 0

Topological Properties
Globularity: 0.161325	Sterimol/B1: 3.26494	Sterimol/B2: 3.28085	Sterimol/B3: 4.67654
Sterimol/B4: 5.06518	Sterimol/L: 14.8052

Surface and Volume Properties
Accessible surface: 495.878	Positive charged surface: 296.093	Negative charged surface: 199.785	Volume: 261.875
Hydrophobic surface: 187.537	Hydrophilic surface: 308.341

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02176886
MDPI-ZINC03843448