MMsINC Database Search


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MMsINC code: MMs02253620

Type: Neutral
Formula: C₈H₁₄O₄

SMILES:

O1CCCC1C1OCC(O)CO1

InChI:

InChI=1/C8H14O4/c9-6-4-11-8(12-5-6)7-2-1-3-10-7/h6-9H,1-5H2/t6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0112 kcal/mol

Physical Properties
Molecular Weight: 174.196 g/mol	logS: -0.39787	SlogP: -0.1008	Reactive groups: 0

Topological Properties
Globularity: 0.0742743	Sterimol/B1: 2.58598	Sterimol/B2: 2.95554	Sterimol/B3: 3.26437
Sterimol/B4: 4.27178	Sterimol/L: 11.8148

Surface and Volume Properties
Accessible surface: 368.952	Positive charged surface: 306.996	Negative charged surface: 61.9558	Volume: 165.25
Hydrophobic surface: 292.63	Hydrophilic surface: 76.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.