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MMsINC code: MMs02405231

Type: Neutral
Formula: C₁₀H₁₉Cl₂NO₅

SMILES:

ClCCN(CC1OC(O)C(O)C(O)C1O)CCCl

InChI:

InChI=1/C10H19Cl2NO5/c11-1-3-13(4-2-12)5-6-7(14)8(15)9(16)10(17)18-6/h6-10,14-17H,1-5H2/t6-,7-,8+,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4386 kcal/mol

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

Topological Properties
Globularity: 0.141993	Sterimol/B1: 3.11558	Sterimol/B2: 4.24451	Sterimol/B3: 4.65761
Sterimol/B4: 5.03512	Sterimol/L: 13.5611

Surface and Volume Properties
Accessible surface: 506.57	Positive charged surface: 300.097	Negative charged surface: 206.473	Volume: 254.75
Hydrophobic surface: 183.461	Hydrophilic surface: 323.109

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

MMs02405232
NCID-ZINC04778033