MMsINC Database Search


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MMsINC code: MMs03129770

Type: Neutral
Formula: C₁₀H₁₉NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(OCC)=O)C1OC

InChI:

InChI=1/C10H19NO7/c1-3-17-10(15)11-6-8(14)7(13)5(4-12)18-9(6)16-2/h5-9,12-14H,3-4H2,1-2H3,(H,11,15)/t5-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8557 kcal/mol

Physical Properties
Molecular Weight: 265.262 g/mol	logS: 0.12563	SlogP: -1.8135	Reactive groups: 0

Topological Properties
Globularity: 0.188764	Sterimol/B1: 2.43185	Sterimol/B2: 3.91303	Sterimol/B3: 5.25534
Sterimol/B4: 5.93303	Sterimol/L: 13.8923

Surface and Volume Properties
Accessible surface: 496.459	Positive charged surface: 407.144	Negative charged surface: 89.3149	Volume: 236.5
Hydrophobic surface: 302.315	Hydrophilic surface: 194.144

Pharmacophoric Properties
Hydrogen bond donors: 4	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.