MMsINC Database Search


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MMsINC code: MMs03493611

Type: Neutral
Formula: C₁₇H₁₂O₈

SMILES:

O1c2c(C3=C(C(=O)C(O)C3O)C1=O)c(OC)cc1OC3OC=CC3c12

InChI:

InChI=1/C17H12O8/c1-22-6-4-7-8(5-2-3-23-17(5)24-7)15-9(6)10-11(16(21)25-15)13(19)14(20)12(10)18/h2-5,12,14,17-18,20H,1H3/t5-,12-,14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.209 kcal/mol

Physical Properties
Molecular Weight: 344.275 g/mol	logS: -3.34748	SlogP: 0.0183	Reactive groups: 1

Topological Properties
Globularity: 0.0697955	Sterimol/B1: 2.02244	Sterimol/B2: 3.32302	Sterimol/B3: 3.68238
Sterimol/B4: 9.30288	Sterimol/L: 13.4416

Surface and Volume Properties
Accessible surface: 511.752	Positive charged surface: 332.251	Negative charged surface: 179.501	Volume: 278.75
Hydrophobic surface: 287.734	Hydrophilic surface: 224.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.