MMsINC Database Search


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MMsINC code: MMs03082262

Type: Neutral
Formula: C₁₅H₁₀O₈

SMILES:

O1C=2C(=C(O)C(O)=C1c1cc(O)c(O)c(O)c1)C(O)=CC(=O)C=2

InChI:

InChI=1/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,17-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.742 kcal/mol

Physical Properties
Molecular Weight: 318.237 g/mol	logS: -2.4289	SlogP: 1.7808	Reactive groups: 1

Topological Properties
Globularity: 0.0326162	Sterimol/B1: 2.44373	Sterimol/B2: 3.52946	Sterimol/B3: 3.71484
Sterimol/B4: 5.77839	Sterimol/L: 14.8226

Surface and Volume Properties
Accessible surface: 509.501	Positive charged surface: 312.079	Negative charged surface: 191.307	Volume: 253.625
Hydrophobic surface: 210.218	Hydrophilic surface: 299.283

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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: no related molecules available.