MMsINC Database Search


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MMsINC code: MMs02491483

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1COC(CO)C(O)C1C(O)C

InChI:

InChI=1/C7H14O5/c1-4(9)7-6(10)5(2-8)11-3-12-7/h4-10H,2-3H2,1H3/t4-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0291 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.55025	SlogP: -1.5381	Reactive groups: 0

Topological Properties
Globularity: 0.116243	Sterimol/B1: 2.64993	Sterimol/B2: 3.11843	Sterimol/B3: 3.50115
Sterimol/B4: 4.02187	Sterimol/L: 11.9096

Surface and Volume Properties
Accessible surface: 362.244	Positive charged surface: 291.361	Negative charged surface: 70.8831	Volume: 161.75
Hydrophobic surface: 187.18	Hydrophilic surface: 175.064

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.