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MMsINC code: MMs02368284

Type: Ionized
Formula: C₁₁H₁₂Cl₂NO₂-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0277 kcal/mol

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

Topological Properties
Globularity: 0.104089	Sterimol/B1: 2.5861	Sterimol/B2: 2.60925	Sterimol/B3: 3.68619
Sterimol/B4: 8.21246	Sterimol/L: 12.8573

Surface and Volume Properties
Accessible surface: 461.752	Positive charged surface: 192.62	Negative charged surface: 269.133	Volume: 230.75
Hydrophobic surface: 219.082	Hydrophilic surface: 242.67

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:

MMs02368283
NCID-ZINC01762988