MMsINC Database Search


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MMsINC code: MMs01529140

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO

SMILES:

Clc1ccccc1C(NC(=O)CCl)C

InChI:

InChI=1/C10H11Cl2NO/c1-7(13-10(14)6-11)8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9977 kcal/mol

Physical Properties
Molecular Weight: 232.11 g/mol	logS: -3.35779	SlogP: 2.8515	Reactive groups: 1

Topological Properties
Globularity: 0.109468	Sterimol/B1: 2.37605	Sterimol/B2: 2.82521	Sterimol/B3: 4.52838
Sterimol/B4: 5.832	Sterimol/L: 13.2564

Surface and Volume Properties
Accessible surface: 422.923	Positive charged surface: 188.082	Negative charged surface: 234.841	Volume: 206
Hydrophobic surface: 294.71	Hydrophilic surface: 128.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.