MMsINC Database Search


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MMsINC code: MMs00537815

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8889 kcal/mol

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

Topological Properties
Globularity: 0.134173	Sterimol/B1: 2.30057	Sterimol/B2: 2.35106	Sterimol/B3: 4.40666
Sterimol/B4: 5.40832	Sterimol/L: 14.7191

Surface and Volume Properties
Accessible surface: 448.33	Positive charged surface: 184.96	Negative charged surface: 263.37	Volume: 217.5
Hydrophobic surface: 318.448	Hydrophilic surface: 129.882

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.