MMsINC Database Search


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MMsINC code: MMs02183323

Type: Neutral
Formula: C₁₂H₂₁NO₅

SMILES:

O1C(OC2C3OC(OC3COC12CN)(C)C)(C)C

InChI:

InChI=1/C12H21NO5/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h7-9H,5-6,13H2,1-4H3/t7-,8-,9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5954 kcal/mol

Physical Properties
Molecular Weight: 259.302 g/mol	logS: -1.91834	SlogP: 0.3432	Reactive groups: 0

Topological Properties
Globularity: 0.191111	Sterimol/B1: 2.4262	Sterimol/B2: 4.34368	Sterimol/B3: 4.61945
Sterimol/B4: 4.7654	Sterimol/L: 12.2722

Surface and Volume Properties
Accessible surface: 448.309	Positive charged surface: 338.918	Negative charged surface: 109.391	Volume: 244
Hydrophobic surface: 280.427	Hydrophilic surface: 167.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.