MMsINC Database Search


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MMsINC code: MMs02183320

Type: Neutral
Formula: C₁₂H₂₁NO₅

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2CN)(C)C

InChI:

InChI=1/C12H21NO5/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10H,5,13H2,1-4H3/t6-,7+,8-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.675 kcal/mol

Physical Properties
Molecular Weight: 259.302 g/mol	logS: -1.74311	SlogP: 0.3416	Reactive groups: 0

Topological Properties
Globularity: 0.172749	Sterimol/B1: 2.40589	Sterimol/B2: 2.62665	Sterimol/B3: 4.12441
Sterimol/B4: 8.665	Sterimol/L: 12.1482

Surface and Volume Properties
Accessible surface: 471.138	Positive charged surface: 329.143	Negative charged surface: 141.995	Volume: 240.5
Hydrophobic surface: 256.829	Hydrophilic surface: 214.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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.