MMsINC Database Search


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MMsINC code: MMs03480541

Type: Neutral
Formula: C₈H₁₈N₂O₄

SMILES:

OC1C(NC)C(O)C(O)C(O)C1NC

InChI:

InChI=1/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/t3-,4+,5-,6+,7-,8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2611 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: 1.5369	SlogP: -3.3804	Reactive groups: 0

Topological Properties
Globularity: 0.100914	Sterimol/B1: 2.48197	Sterimol/B2: 3.16221	Sterimol/B3: 3.48302
Sterimol/B4: 5.98189	Sterimol/L: 11.8963

Surface and Volume Properties
Accessible surface: 390.014	Positive charged surface: 333.595	Negative charged surface: 56.4192	Volume: 193.375
Hydrophobic surface: 217.893	Hydrophilic surface: 172.121

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03480542
PUBCHEM-ZINC05996518