MMsINC Database Search


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MMsINC code: MMs02308751

Type: Ionized
Formula: C₁₃H₁₆Cl₂NO₂-

SMILES:

ClCCN(CCCl)c1cc(ccc1)CCC(=O)[O-]

InChI:

InChI=1/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5573 kcal/mol

Physical Properties
Molecular Weight: 289.182 g/mol	logS: -3.01609	SlogP: 1.65307	Reactive groups: 1

Topological Properties
Globularity: 0.0798331	Sterimol/B1: 2.49524	Sterimol/B2: 2.51144	Sterimol/B3: 3.56348
Sterimol/B4: 9.11708	Sterimol/L: 14.9692

Surface and Volume Properties
Accessible surface: 516.607	Positive charged surface: 243.288	Negative charged surface: 273.319	Volume: 265.25
Hydrophobic surface: 265.649	Hydrophilic surface: 250.958

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

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:

MMs02308750
NCID-ZINC01672705