MMsINC Database Search


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MMsINC code: MMs00537814

Type: Neutral
Formula: C₁₀H₁₁BrClNO

SMILES:

Brc1ccc(cc1)C(NC(=O)CCl)C

InChI:

InChI=1/C10H11BrClNO/c1-7(13-10(14)6-12)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7608 kcal/mol

Physical Properties
Molecular Weight: 276.561 g/mol	logS: -3.71389	SlogP: 2.9606	Reactive groups: 1

Topological Properties
Globularity: 0.13445	Sterimol/B1: 2.30064	Sterimol/B2: 2.35051	Sterimol/B3: 4.40661
Sterimol/B4: 5.40795	Sterimol/L: 14.7193

Surface and Volume Properties
Accessible surface: 449.589	Positive charged surface: 186.652	Negative charged surface: 262.938	Volume: 217.625
Hydrophobic surface: 319.261	Hydrophilic surface: 130.328

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.