MMsINC Database Search


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MMsINC code: MMs00383935

Type: Neutral
Formula: C₁₂H₂₂ClNO₇

SMILES:

ClCCOCCOC1OC(CO)C(O)C(O)C1NC(=O)C

InChI:

InChI=1/C12H22ClNO7/c1-7(16)14-9-11(18)10(17)8(6-15)21-12(9)20-5-4-19-3-2-13/h8-12,15,17-18H,2-6H2,1H3,(H,14,16)/t8-,9+,10+,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2776 kcal/mol

Physical Properties
Molecular Weight: 327.761 g/mol	logS: -0.38562	SlogP: -1.7979	Reactive groups: 1

Topological Properties
Globularity: 0.227661	Sterimol/B1: 2.42395	Sterimol/B2: 3.78876	Sterimol/B3: 4.80784
Sterimol/B4: 9.17835	Sterimol/L: 13.3395

Surface and Volume Properties
Accessible surface: 577.308	Positive charged surface: 415.177	Negative charged surface: 162.132	Volume: 287.25
Hydrophobic surface: 342.388	Hydrophilic surface: 234.92

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.