MMsINC Database Search


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MMsINC code: MMs02183324

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4799 kcal/mol

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

Topological Properties
Globularity: 0.195093	Sterimol/B1: 2.80781	Sterimol/B2: 4.6766	Sterimol/B3: 4.9935
Sterimol/B4: 5.1216	Sterimol/L: 12.042

Surface and Volume Properties
Accessible surface: 469.776	Positive charged surface: 343.179	Negative charged surface: 126.597	Volume: 245.375
Hydrophobic surface: 287.946	Hydrophilic surface: 181.83

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.