MMsINC Database Search


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MMsINC code: MMs02501436

Type: Neutral
Formula: C₈H₁₆O₅

SMILES:

O1C(CO)C(O)C(OC)CC1OC

InChI:

InChI=1/C8H16O5/c1-11-5-3-7(12-2)13-6(4-9)8(5)10/h5-10H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0825 kcal/mol

Physical Properties
Molecular Weight: 192.211 g/mol	logS: 0.15528	SlogP: -0.884	Reactive groups: 0

Topological Properties
Globularity: 0.130806	Sterimol/B1: 2.71875	Sterimol/B2: 3.56861	Sterimol/B3: 4.79831
Sterimol/B4: 4.98227	Sterimol/L: 11.2978

Surface and Volume Properties
Accessible surface: 396.465	Positive charged surface: 341.084	Negative charged surface: 55.3803	Volume: 181.125
Hydrophobic surface: 289.828	Hydrophilic surface: 106.637

Pharmacophoric Properties
Hydrogen bond donors: 2	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.