MMsINC Database Search


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MMsINC code: MMs02412891

Type: Neutral
Formula: C₁₅H₁₀O₇

SMILES:

O1c2c(c(O)c(O)c(O)c2O)C(=O)C=C1c1ccc(O)cc1

InChI:

InChI=1/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.288 kcal/mol

Physical Properties
Molecular Weight: 302.238 g/mol	logS: -2.73874	SlogP: 1.8308	Reactive groups: 1

Topological Properties
Globularity: 0.00889416	Sterimol/B1: 2.18853	Sterimol/B2: 2.28904	Sterimol/B3: 3.73766
Sterimol/B4: 5.73145	Sterimol/L: 15.3645

Surface and Volume Properties
Accessible surface: 494.889	Positive charged surface: 294.528	Negative charged surface: 200.361	Volume: 249.75
Hydrophobic surface: 228.417	Hydrophilic surface: 266.472

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.