MMsINC Database Search


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MMsINC code: MMs01533226

Type: Neutral
Formula: C₁₁H₁₃BrClNO

SMILES:

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

InChI:

InChI=1/C11H13BrClNO/c1-2-10(14-11(15)7-13)8-3-5-9(12)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9398 kcal/mol

Physical Properties
Molecular Weight: 290.588 g/mol	logS: -3.91566	SlogP: 3.3507	Reactive groups: 1

Topological Properties
Globularity: 0.140806	Sterimol/B1: 2.23693	Sterimol/B2: 2.65824	Sterimol/B3: 3.90135
Sterimol/B4: 6.35506	Sterimol/L: 14.6896

Surface and Volume Properties
Accessible surface: 467.239	Positive charged surface: 207.796	Negative charged surface: 259.443	Volume: 234.125
Hydrophobic surface: 349.622	Hydrophilic surface: 117.617

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.