MMsINC Database Search


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MMsINC code: MMs02393723

Type: Neutral
Formula: C₉H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C9H17NO6/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1285 kcal/mol

Physical Properties
Molecular Weight: 235.236 g/mol	logS: 0.66571	SlogP: -2.6875	Reactive groups: 0

Topological Properties
Globularity: 0.209848	Sterimol/B1: 2.95124	Sterimol/B2: 2.96277	Sterimol/B3: 4.63196
Sterimol/B4: 5.16415	Sterimol/L: 12.9699

Surface and Volume Properties
Accessible surface: 434.163	Positive charged surface: 334.245	Negative charged surface: 99.9179	Volume: 206.75
Hydrophobic surface: 209.769	Hydrophilic surface: 224.394

Pharmacophoric Properties
Hydrogen bond donors: 5	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.