MMsINC Database Search


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MMsINC code: MMs00191298

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO

SMILES:

Clc1cc(cc(Cl)c1)C(=O)N1CCCC1

InChI:

InChI=1/C11H11Cl2NO/c12-9-5-8(6-10(13)7-9)11(15)14-3-1-2-4-14/h5-7H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5633 kcal/mol

Physical Properties
Molecular Weight: 244.121 g/mol	logS: -3.44598	SlogP: 3.2294	Reactive groups: 0

Topological Properties
Globularity: 0.0606591	Sterimol/B1: 2.91437	Sterimol/B2: 3.08045	Sterimol/B3: 3.12548
Sterimol/B4: 6.4523	Sterimol/L: 12.966

Surface and Volume Properties
Accessible surface: 429.308	Positive charged surface: 205.404	Negative charged surface: 223.904	Volume: 213
Hydrophobic surface: 393.056	Hydrophilic surface: 36.252

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

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Ions/Tautomers related molecules: no related molecules available.