MMsINC Database Search


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MMsINC code: MMs02189310

Type: Neutral
Formula: C₁₄H₁₆O₉

SMILES:

O1C2C(OC(=O)c3c2c(O)c(OC)c(O)c3)C(O)C(O)C1CO

InChI:

InChI=1/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.675 kcal/mol

Physical Properties
Molecular Weight: 328.273 g/mol	logS: -0.89935	SlogP: -1.1051	Reactive groups: 0

Topological Properties
Globularity: 0.133548	Sterimol/B1: 2.31476	Sterimol/B2: 3.47366	Sterimol/B3: 4.64672
Sterimol/B4: 7.77877	Sterimol/L: 12.4467

Surface and Volume Properties
Accessible surface: 495.602	Positive charged surface: 360.566	Negative charged surface: 135.036	Volume: 265.375
Hydrophobic surface: 228.894	Hydrophilic surface: 266.708

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.