MMsINC Database Search


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MMsINC code: MMs02468843

Type: Neutral
Formula: C₁₀H₁₉Cl₂NO₅

SMILES:

ClCCN(CCCl)C1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C10H19Cl2NO5/c11-1-3-13(4-2-12)10-9(17)8(16)7(15)6(5-14)18-10/h6-10,14-17H,1-5H2/t6-,7+,8+,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.412 kcal/mol

Physical Properties
Molecular Weight: 304.17 g/mol	logS: -0.38104	SlogP: -1.4341	Reactive groups: 1

Topological Properties
Globularity: 0.198209	Sterimol/B1: 3.4783	Sterimol/B2: 3.64001	Sterimol/B3: 4.48917
Sterimol/B4: 7.00048	Sterimol/L: 11.7715

Surface and Volume Properties
Accessible surface: 474.674	Positive charged surface: 289.79	Negative charged surface: 184.884	Volume: 249.75
Hydrophobic surface: 177.051	Hydrophilic surface: 297.623

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.