MMsINC Database Search


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MMsINC code: MMs03091438

Type: Ionized
Formula: C₉H₁₅O₉-

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(C(=O)[O-])CO

InChI:

InChI=1/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/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)=70.4451 kcal/mol

Physical Properties
Molecular Weight: 267.21 g/mol	logS: 0.85102	SlogP: -5.0863	Reactive groups: 0

Topological Properties
Globularity: 0.201764	Sterimol/B1: 2.74392	Sterimol/B2: 3.23629	Sterimol/B3: 4.07448
Sterimol/B4: 6.86242	Sterimol/L: 10.7567

Surface and Volume Properties
Accessible surface: 427.812	Positive charged surface: 267.962	Negative charged surface: 159.85	Volume: 212.625
Hydrophobic surface: 157.695	Hydrophilic surface: 270.117

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: 0

search links for this molecule:

Parent related molecule:

MMs03091437
PUBCHEM-ZINC04099159