MMsINC Database Search


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MMsINC code: MMs02221041

Type: Ionized
Formula: C₇H₁₁Cl₃NO₃-

SMILES:

ClC(Cl)(Cl)C(OCCCC(=O)[O-])CN

InChI:

InChI=1/C7H12Cl3NO3/c8-7(9,10)5(4-11)14-3-1-2-6(12)13/h5H,1-4,11H2,(H,12,13)/p-1/t5-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5872 kcal/mol

Physical Properties
Molecular Weight: 263.528 g/mol	logS: -2.17228	SlogP: 0.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0982101	Sterimol/B1: 3.30672	Sterimol/B2: 3.48138	Sterimol/B3: 4.45098
Sterimol/B4: 4.99365	Sterimol/L: 13.4171

Surface and Volume Properties
Accessible surface: 436.337	Positive charged surface: 185.033	Negative charged surface: 251.304	Volume: 207.75
Hydrophobic surface: 124.371	Hydrophilic surface: 311.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02221040
NCID-ZINC01557955