MMsINC Database Search


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MMsINC code: MMs02189373

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(OC)c(O)cc1)c(O)cc(O)c2OC

InChI:

InChI=1/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.215 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -3.23748	SlogP: 2.3225	Reactive groups: 1

Topological Properties
Globularity: 0.0558891	Sterimol/B1: 2.36736	Sterimol/B2: 2.82978	Sterimol/B3: 4.21541
Sterimol/B4: 7.7758	Sterimol/L: 14.8526

Surface and Volume Properties
Accessible surface: 544.388	Positive charged surface: 380.489	Negative charged surface: 163.899	Volume: 293.25
Hydrophobic surface: 319.191	Hydrophilic surface: 225.197

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.