MMsINC Database Search


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MMsINC code: MMs03414806

Type: Neutral
Formula: C₁₀H₁₇NO₇

SMILES:

O1CC(O)C(O)C(O)C1OC1CCNC(=O)C1O

InChI:

InChI=1/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4648 kcal/mol

Physical Properties
Molecular Weight: 263.246 g/mol	logS: 0.38159	SlogP: -3.3086	Reactive groups: 0

Topological Properties
Globularity: 0.0699524	Sterimol/B1: 3.11764	Sterimol/B2: 3.14925	Sterimol/B3: 3.31685
Sterimol/B4: 5.62694	Sterimol/L: 12.9579

Surface and Volume Properties
Accessible surface: 447.94	Positive charged surface: 345.495	Negative charged surface: 102.444	Volume: 224
Hydrophobic surface: 212.515	Hydrophilic surface: 235.425

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.