MMsINC Database Search


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MMsINC code: MMs03912042

Type: Neutral
Formula: C₁₂H₁₇NO₇

SMILES:

O1C2COC1C(NC(=O)C)C(OC(=O)C)C2OC(=O)C

InChI:

InChI=1/C12H17NO7/c1-5(14)13-9-11(19-7(3)16)10(18-6(2)15)8-4-17-12(9)20-8/h8-12H,4H2,1-3H3,(H,13,14)/t8-,9+,10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5949 kcal/mol

Physical Properties
Molecular Weight: 287.268 g/mol	logS: -1.06522	SlogP: -0.8904	Reactive groups: 0

Topological Properties
Globularity: 0.298751	Sterimol/B1: 3.29859	Sterimol/B2: 4.85439	Sterimol/B3: 5.22458
Sterimol/B4: 5.69044	Sterimol/L: 12.9236

Surface and Volume Properties
Accessible surface: 509.409	Positive charged surface: 323.815	Negative charged surface: 185.593	Volume: 251
Hydrophobic surface: 359.98	Hydrophilic surface: 149.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.