MMsINC Database Search


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MMsINC code: MMs02405230

Type: Ionized
Formula: C₁₀H₂₀Cl₂NO₅+

SMILES:

ClCC[NH+](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/p+1/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)=68.0766 kcal/mol

Physical Properties
Molecular Weight: 305.178 g/mol	logS: -0.35665	SlogP: -2.8512	Reactive groups: 1

Topological Properties
Globularity: 0.231811	Sterimol/B1: 4.03924	Sterimol/B2: 4.05106	Sterimol/B3: 4.2779
Sterimol/B4: 6.80843	Sterimol/L: 12.3069

Surface and Volume Properties
Accessible surface: 496.059	Positive charged surface: 286.503	Negative charged surface: 209.556	Volume: 259.625
Hydrophobic surface: 198.886	Hydrophilic surface: 297.173

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02405229
NCID-ZINC04778032