MMsINC Database Search


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MMsINC code: MMs03039394

Type: Ionized
Formula: C₁₁H₁₀Cl₂NO₂-

SMILES:

Clc1ccc(Cl)cc1C(N)(C(=O)[O-])C1CC1

InChI:

InChI=1/C11H11Cl2NO2/c12-7-3-4-9(13)8(5-7)11(14,10(15)16)6-1-2-6/h3-6H,1-2,14H2,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.062 kcal/mol

Physical Properties
Molecular Weight: 259.112 g/mol	logS: -3.40338	SlogP: 1.6188	Reactive groups: 0

Topological Properties
Globularity: 0.143774	Sterimol/B1: 2.97527	Sterimol/B2: 4.09117	Sterimol/B3: 4.39393
Sterimol/B4: 4.59198	Sterimol/L: 11.4776

Surface and Volume Properties
Accessible surface: 412.134	Positive charged surface: 169.972	Negative charged surface: 242.162	Volume: 220.25
Hydrophobic surface: 289.845	Hydrophilic surface: 122.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03039393
PUBCHEM-ZINC03677382