MMsINC Database Search


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MMsINC code: MMs00383933

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)=88.5269 kcal/mol

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

Topological Properties
Globularity: 0.213121	Sterimol/B1: 2.43884	Sterimol/B2: 3.68042	Sterimol/B3: 4.7866
Sterimol/B4: 9.30769	Sterimol/L: 13.4628

Surface and Volume Properties
Accessible surface: 575.886	Positive charged surface: 421.043	Negative charged surface: 154.843	Volume: 285
Hydrophobic surface: 348.896	Hydrophilic surface: 226.99

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.