MMsINC Database Search


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MMsINC code: MMs00382364

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO

SMILES:

ClC(C(=O)Nc1ccccc1C)(CCl)C

InChI:

InChI=1/C11H13Cl2NO/c1-8-5-3-4-6-9(8)14-10(15)11(2,13)7-12/h3-6H,7H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9842 kcal/mol

Physical Properties
Molecular Weight: 246.137 g/mol	logS: -3.60521	SlogP: 3.58972	Reactive groups: 1

Topological Properties
Globularity: 0.0523736	Sterimol/B1: 2.00139	Sterimol/B2: 3.13037	Sterimol/B3: 4.03239
Sterimol/B4: 6.75023	Sterimol/L: 13.5344

Surface and Volume Properties
Accessible surface: 437.544	Positive charged surface: 204.456	Negative charged surface: 233.088	Volume: 223.625
Hydrophobic surface: 290.124	Hydrophilic surface: 147.42

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.