MMsINC Database Search


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MMsINC code: MMs03496477

Type: Neutral
Formula: C₇H₁₀O₇

SMILES:

O1C(CO)C(O)C2OC(OC2C1O)=O

InChI:

InChI=1/C7H10O7/c8-1-2-3(9)4-5(6(10)12-2)14-7(11)13-4/h2-6,8-10H,1H2/t2-,3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8119 kcal/mol

Physical Properties
Molecular Weight: 206.15 g/mol	logS: 0.21104	SlogP: -2.0392	Reactive groups: 0

Topological Properties
Globularity: 0.281138	Sterimol/B1: 2.31436	Sterimol/B2: 3.87001	Sterimol/B3: 4.12233
Sterimol/B4: 4.16456	Sterimol/L: 10.9355

Surface and Volume Properties
Accessible surface: 346.371	Positive charged surface: 226.531	Negative charged surface: 119.84	Volume: 158.5
Hydrophobic surface: 100.647	Hydrophilic surface: 245.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.