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MMsINC code: MMs03019406

Type: Ionized
Formula: C₁₂H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1N)C(O)C[NH2+]C(C[O-])(CO)C

InChI:

InChI=1/C12H17Cl2N2O3/c1-12(5-17,6-18)16-4-10(19)7-2-8(13)11(15)9(14)3-7/h2-3,10,16-17,19H,4-6,15H2,1H3/q-1/p+1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0872 kcal/mol

Physical Properties
Molecular Weight: 309.193 g/mol	logS: -2.08156	SlogP: 0.4494	Reactive groups: 0

Topological Properties
Globularity: 0.089841	Sterimol/B1: 2.24878	Sterimol/B2: 4.22556	Sterimol/B3: 5.28734
Sterimol/B4: 5.80494	Sterimol/L: 15.181

Surface and Volume Properties
Accessible surface: 505.534	Positive charged surface: 264.54	Negative charged surface: 240.993	Volume: 270.375
Hydrophobic surface: 329.621	Hydrophilic surface: 175.913

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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:

MMs03019405
PUBCHEM-ZINC03602668