MMsINC Database Search


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MMsINC code: MMs03039390

Type: Ionized
Formula: C₁₁H₁₀Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1C(N)(C(=O)[O-])C1CC1

InChI:

InChI=1/C11H11Cl2NO2/c12-7-3-4-8(9(13)5-7)11(14,10(15)16)6-1-2-6/h3-6H,1-2,14H2,(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0645 kcal/mol

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

Topological Properties
Globularity: 0.297068	Sterimol/B1: 2.70853	Sterimol/B2: 3.05541	Sterimol/B3: 5.02051
Sterimol/B4: 5.46443	Sterimol/L: 12.392

Surface and Volume Properties
Accessible surface: 414.747	Positive charged surface: 164.451	Negative charged surface: 250.296	Volume: 220.5
Hydrophobic surface: 280.015	Hydrophilic surface: 134.732

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:

MMs03039389
PUBCHEM-ZINC03677379