MMsINC Database Search


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MMsINC code: MMs02202308

Type: Neutral
Formula: C₁₀H₂₂O₄

SMILES:

OCC(CCCCC(CO)CO)CO

InChI:

InChI=1/C10H22O4/c11-5-9(6-12)3-1-2-4-10(7-13)8-14/h9-14H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9684 kcal/mol

Physical Properties
Molecular Weight: 206.282 g/mol	logS: -0.36702	SlogP: -0.2516	Reactive groups: 0

Topological Properties
Globularity: 0.104561	Sterimol/B1: 3.26513	Sterimol/B2: 3.28642	Sterimol/B3: 3.57468
Sterimol/B4: 4.01041	Sterimol/L: 13.488

Surface and Volume Properties
Accessible surface: 460.94	Positive charged surface: 386.761	Negative charged surface: 74.1798	Volume: 215
Hydrophobic surface: 266.371	Hydrophilic surface: 194.569

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

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.