MMsINC Database Search


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MMsINC code: MMs03763567

Type: Neutral
Formula: C₈H₁₅NO₅

SMILES:

O1C(C)C(O)C(O)C(NC(=O)C)C1O

InChI:

InChI=1/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0042 kcal/mol

Physical Properties
Molecular Weight: 205.21 g/mol	logS: 0.33773	SlogP: -2.05	Reactive groups: 0

Topological Properties
Globularity: 0.120496	Sterimol/B1: 3.2442	Sterimol/B2: 3.24619	Sterimol/B3: 3.36407
Sterimol/B4: 5.04572	Sterimol/L: 12.3152

Surface and Volume Properties
Accessible surface: 396.474	Positive charged surface: 274.592	Negative charged surface: 121.882	Volume: 182.625
Hydrophobic surface: 199.3	Hydrophilic surface: 197.174

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.