MMsINC Database Search


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MMsINC code: MMs02480042

Type: Neutral
Formula: C₇H₁₂O₅

SMILES:

O1C(OC)C(O)C2OC2C1CO

InChI:

InChI=1/C7H12O5/c1-10-7-4(9)6-5(12-6)3(2-8)11-7/h3-9H,2H2,1H3/t3-,4+,5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.483 kcal/mol

Physical Properties
Molecular Weight: 176.168 g/mol	logS: 0.20821	SlogP: -1.5217	Reactive groups: 1

Topological Properties
Globularity: 0.180988	Sterimol/B1: 2.4072	Sterimol/B2: 3.13785	Sterimol/B3: 3.55438
Sterimol/B4: 6.39963	Sterimol/L: 9.82347

Surface and Volume Properties
Accessible surface: 359.035	Positive charged surface: 274.821	Negative charged surface: 84.2139	Volume: 156.5
Hydrophobic surface: 230.73	Hydrophilic surface: 128.305

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.