MMsINC Database Search


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MMsINC code: MMs00812670

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1C(CO)C(O)CC(O)C1OC

InChI:

InChI=1/C7H14O5/c1-11-7-5(10)2-4(9)6(3-8)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)=51.7616 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.50046	SlogP: -1.5381	Reactive groups: 0

Topological Properties
Globularity: 0.19619	Sterimol/B1: 1.9839	Sterimol/B2: 2.81884	Sterimol/B3: 3.33299
Sterimol/B4: 6.88319	Sterimol/L: 9.68486

Surface and Volume Properties
Accessible surface: 361.82	Positive charged surface: 298.817	Negative charged surface: 63.0028	Volume: 163.375
Hydrophobic surface: 213.245	Hydrophilic surface: 148.575

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.