MMsINC Database Search


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MMsINC code: MMs02415038

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

OC1C(O)C(CC(O)C1O)CO

InChI:

InChI=1/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/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)=57.4201 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.99522	SlogP: -2.5578	Reactive groups: 0

Topological Properties
Globularity: 0.210584	Sterimol/B1: 2.38367	Sterimol/B2: 2.85444	Sterimol/B3: 3.52441
Sterimol/B4: 5.80201	Sterimol/L: 10.3501

Surface and Volume Properties
Accessible surface: 341.884	Positive charged surface: 269.33	Negative charged surface: 72.5542	Volume: 158.625
Hydrophobic surface: 140.812	Hydrophilic surface: 201.072

Pharmacophoric Properties
Hydrogen bond donors: 5	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.