MMsINC Database Search


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MMsINC code: MMs02391179

Type: Ionized
Formula: C₁₂H₂₁O₁₁-

SMILES:

O1C(OC2OC(CO)C(O)C(O)C2O)(CO)C([O-])C(O)C1CO

InChI:

InChI=1/C12H21O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-19H,1-3H2/q-1/t4-,5+,6+,7-,8+,9+,10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7939 kcal/mol

Physical Properties
Molecular Weight: 341.289 g/mol	logS: 1.29597	SlogP: -4.9574	Reactive groups: 0

Topological Properties
Globularity: 0.326121	Sterimol/B1: 2.87433	Sterimol/B2: 3.79293	Sterimol/B3: 4.93309
Sterimol/B4: 6.49306	Sterimol/L: 11.2643

Surface and Volume Properties
Accessible surface: 463.936	Positive charged surface: 315.729	Negative charged surface: 148.207	Volume: 275.5
Hydrophobic surface: 239.622	Hydrophilic surface: 224.314

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 1	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Parent related molecule:

MMs02391178
NCID-ZINC04556538