MMsINC Database Search


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MMsINC code: MMs01748420

Type: Neutral
Formula: C₁₁H₉BrClNO

SMILES:

BrC(C(=O)c1c2cc(Cl)ccc2[nH]c1)C

InChI:

InChI=1/C11H9BrClNO/c1-6(12)11(15)9-5-14-10-3-2-7(13)4-8(9)10/h2-6,14H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6519 kcal/mol

Physical Properties
Molecular Weight: 286.556 g/mol	logS: -4.13472	SlogP: 4.2073	Reactive groups: 0

Topological Properties
Globularity: 0.052171	Sterimol/B1: 2.24054	Sterimol/B2: 4.32	Sterimol/B3: 4.60402
Sterimol/B4: 4.83483	Sterimol/L: 12.3237

Surface and Volume Properties
Accessible surface: 422.665	Positive charged surface: 158.259	Negative charged surface: 259.797	Volume: 217.125
Hydrophobic surface: 262.037	Hydrophilic surface: 160.628

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.