MMsINC Database Search


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MMsINC code: MMs03520343

Type: Ionized
Formula: C₉H₁₃O₈-

SMILES:

O1C(O)C(O)C2OC(OC2C1CO)(C(=O)[O-])C

InChI:

InChI=1/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5+,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3223 kcal/mol

Physical Properties
Molecular Weight: 249.195 g/mol	logS: -0.22871	SlogP: -3.6931	Reactive groups: 0

Topological Properties
Globularity: 0.232919	Sterimol/B1: 2.22737	Sterimol/B2: 4.16738	Sterimol/B3: 4.93576
Sterimol/B4: 5.38476	Sterimol/L: 11.005

Surface and Volume Properties
Accessible surface: 407.219	Positive charged surface: 250.989	Negative charged surface: 156.231	Volume: 199.75
Hydrophobic surface: 157.635	Hydrophilic surface: 249.584

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 6

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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Parent related molecule:

MMs03520342
PUBCHEM-ZINC06067399