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MMsINC code: MMs02398835

Type: Ionized
Formula: C₁₀H₂₀ClNO₅

SMILES:

ClCC[NH+](CC)C1C([O-])C(OC(CO)C1O)O

InChI:

InChI=1/C10H19ClNO5/c1-2-12(4-3-11)7-8(14)6(5-13)17-10(16)9(7)15/h6-10,13-14,16H,2-5H2,1H3/q-1/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)=51.1568 kcal/mol

Physical Properties
Molecular Weight: 269.725 g/mol	logS: 0.0099	SlogP: -2.6319	Reactive groups: 1

Topological Properties
Globularity: 0.237318	Sterimol/B1: 2.38865	Sterimol/B2: 3.36925	Sterimol/B3: 3.96293
Sterimol/B4: 7.13819	Sterimol/L: 11.9429

Surface and Volume Properties
Accessible surface: 450.223	Positive charged surface: 259.732	Negative charged surface: 190.492	Volume: 242.25
Hydrophobic surface: 200.501	Hydrophilic surface: 249.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	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:

MMs02398834
NCID-ZINC04727103