MMsINC Database Search


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MMsINC code: MMs03400576

Type: Neutral
Formula: C₁₀H₂₀O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCCC

InChI:

InChI=1/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6831 kcal/mol

Physical Properties
Molecular Weight: 236.264 g/mol	logS: -0.13943	SlogP: -1.397	Reactive groups: 0

Topological Properties
Globularity: 0.0496588	Sterimol/B1: 2.57048	Sterimol/B2: 3.16487	Sterimol/B3: 4.84997
Sterimol/B4: 5.51982	Sterimol/L: 14.4372

Surface and Volume Properties
Accessible surface: 474.195	Positive charged surface: 372.082	Negative charged surface: 102.113	Volume: 222.375
Hydrophobic surface: 270.131	Hydrophilic surface: 204.064

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.