MMsINC Database Search


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MMsINC code: MMs02091763

Type: Neutral
Formula: C₁₅H₁₀O₈

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)c(O)c(O)c2

InChI:

InChI=1/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.116 kcal/mol

Physical Properties
Molecular Weight: 318.237 g/mol	logS: -2.41282	SlogP: 1.7165	Reactive groups: 1

Topological Properties
Globularity: 0.0509144	Sterimol/B1: 2.14717	Sterimol/B2: 3.32316	Sterimol/B3: 4.60121
Sterimol/B4: 5.74597	Sterimol/L: 15.3703

Surface and Volume Properties
Accessible surface: 502.979	Positive charged surface: 315.312	Negative charged surface: 187.666	Volume: 255.25
Hydrophobic surface: 198.836	Hydrophilic surface: 304.143

Pharmacophoric Properties
Hydrogen bond donors: 6	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.