MMsINC Database Search


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MMsINC code: MMs02765856

Type: Neutral
Formula: C₇H₁₂O₅

SMILES:

O1C2COC(C(O)C1OC)C2O

InChI:

InChI=1/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5+,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9468 kcal/mol

Physical Properties
Molecular Weight: 176.168 g/mol	logS: 0.20821	SlogP: -1.5217	Reactive groups: 0

Topological Properties
Globularity: 0.2133	Sterimol/B1: 2.85481	Sterimol/B2: 2.85846	Sterimol/B3: 3.70419
Sterimol/B4: 4.90789	Sterimol/L: 10.6607

Surface and Volume Properties
Accessible surface: 344.371	Positive charged surface: 280.794	Negative charged surface: 63.5774	Volume: 151.625
Hydrophobic surface: 208.938	Hydrophilic surface: 135.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.