MMsINC Database Search


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MMsINC code: MMs02365310

Type: Neutral
Formula: C₇H₁₆O₆

SMILES:

O(C(CO)CO)COC(CO)CO

InChI:

InChI=1/C7H16O6/c8-1-6(2-9)12-5-13-7(3-10)4-11/h6-11H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6707 kcal/mol

Physical Properties
Molecular Weight: 196.199 g/mol	logS: 1.22884	SlogP: -2.3165	Reactive groups: 0

Topological Properties
Globularity: 0.116213	Sterimol/B1: 3.03885	Sterimol/B2: 3.0421	Sterimol/B3: 3.31171
Sterimol/B4: 4.4466	Sterimol/L: 11.6572

Surface and Volume Properties
Accessible surface: 394.35	Positive charged surface: 345.718	Negative charged surface: 48.6318	Volume: 180
Hydrophobic surface: 205.557	Hydrophilic surface: 188.793

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.