MMsINC Database Search


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MMsINC code: MMs01108113

Type: Neutral
Formula: C₁₄H₂₆ClNO₆

SMILES:

ClCCCCCCOC1OC(CO)C(O)C(O)C1NC(=O)C

InChI:

InChI=1/C14H26ClNO6/c1-9(18)16-11-13(20)12(19)10(8-17)22-14(11)21-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8H2,1H3,(H,16,18)/t10-,11-,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6457 kcal/mol

Physical Properties
Molecular Weight: 339.816 g/mol	logS: -1.05006	SlogP: -0.2541	Reactive groups: 1

Topological Properties
Globularity: 0.0544469	Sterimol/B1: 2.06647	Sterimol/B2: 3.42247	Sterimol/B3: 3.42564
Sterimol/B4: 10.8326	Sterimol/L: 17.2134

Surface and Volume Properties
Accessible surface: 618.528	Positive charged surface: 443.808	Negative charged surface: 174.72	Volume: 315.375
Hydrophobic surface: 379.739	Hydrophilic surface: 238.789

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.