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MMsINC code: MMs03782460

Type: Neutral
Formula: C₁₄H₁₄O₉

SMILES:

O(C(=O)c1cc(O)c(O)c(O)c1)C1C=C(CC(O)C1O)C(O)=O

InChI:

InChI=1/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5128 kcal/mol

Physical Properties
Molecular Weight: 326.257 g/mol	logS: -0.81769	SlogP: -0.5347	Reactive groups: 0

Topological Properties
Globularity: 0.0986846	Sterimol/B1: 2.45463	Sterimol/B2: 4.10586	Sterimol/B3: 5.32225
Sterimol/B4: 5.33891	Sterimol/L: 14.9703

Surface and Volume Properties
Accessible surface: 536.962	Positive charged surface: 333.92	Negative charged surface: 203.042	Volume: 265.875
Hydrophobic surface: 173.858	Hydrophilic surface: 363.104

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03782461
PUBCHEM-ZINC06524390