MMsINC Database Search


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MMsINC code: MMs02435048

Type: Neutral
Formula: C₇H₁₃NO₅

SMILES:

O1CC(NC(=O)C)C(O)C(O)C1O

InChI:

InChI=1/C7H13NO5/c1-3(9)8-4-2-13-7(12)6(11)5(4)10/h4-7,10-12H,2H2,1H3,(H,8,9)/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4759 kcal/mol

Physical Properties
Molecular Weight: 191.183 g/mol	logS: 0.66494	SlogP: -2.4385	Reactive groups: 0

Topological Properties
Globularity: 0.247414	Sterimol/B1: 2.96469	Sterimol/B2: 3.10916	Sterimol/B3: 3.97098
Sterimol/B4: 4.50254	Sterimol/L: 10.555

Surface and Volume Properties
Accessible surface: 368.521	Positive charged surface: 262.784	Negative charged surface: 105.737	Volume: 167
Hydrophobic surface: 181.175	Hydrophilic surface: 187.346

Pharmacophoric Properties
Hydrogen bond donors: 4	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.