MMsINC Database Search


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MMsINC code: MMs02183321

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)=187.156 kcal/mol

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

Topological Properties
Globularity: 0.229483	Sterimol/B1: 3.41229	Sterimol/B2: 4.02681	Sterimol/B3: 4.35737
Sterimol/B4: 5.14223	Sterimol/L: 12.2575

Surface and Volume Properties
Accessible surface: 436.864	Positive charged surface: 307.624	Negative charged surface: 129.24	Volume: 236
Hydrophobic surface: 257.471	Hydrophilic surface: 179.393

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.