MMsINC Database Search


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MMsINC code: MMs03219741

Type: Neutral
Formula: C₁₄H₁₈O₁₀

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1c(C(=O)C)c(O)cc(O)c1O

InChI:

InChI=1/C14H18O10/c1-4(16)8-5(17)2-6(18)9(19)13(8)24-14-12(22)11(21)10(20)7(3-15)23-14/h2,7,10-12,14-15,17-22H,3H2,1H3/t7-,10-,11+,12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.728 kcal/mol

Physical Properties
Molecular Weight: 346.288 g/mol	logS: -0.02373	SlogP: -1.8153	Reactive groups: 0

Topological Properties
Globularity: 0.222183	Sterimol/B1: 1.969	Sterimol/B2: 3.39631	Sterimol/B3: 6.34738
Sterimol/B4: 6.42984	Sterimol/L: 13.0802

Surface and Volume Properties
Accessible surface: 527.483	Positive charged surface: 373.016	Negative charged surface: 154.467	Volume: 285.625
Hydrophobic surface: 224.79	Hydrophilic surface: 302.693

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.