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MMsINC code: MMs02274139

Type: Ionized
Formula: C₁₁H₁₂Cl₂NO₂-

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3057 kcal/mol

Physical Properties
Molecular Weight: 261.128 g/mol	logS: -3.0727	SlogP: 1.3341	Reactive groups: 1

Topological Properties
Globularity: 0.0858238	Sterimol/B1: 2.65235	Sterimol/B2: 3.47621	Sterimol/B3: 4.45053
Sterimol/B4: 6.69157	Sterimol/L: 12.2163

Surface and Volume Properties
Accessible surface: 456.35	Positive charged surface: 186.361	Negative charged surface: 269.988	Volume: 229.125
Hydrophobic surface: 217.357	Hydrophilic surface: 238.993

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

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Parent related molecule:

MMs02274138
NCID-ZINC01628306