MMsINC Database Search


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MMsINC code: MMs02136930

Type: Neutral
Formula: C₁₁H₁₁Br₂NO₂

SMILES:

Brc1cc(Br)cc(C(=O)NCC2CC2)c1O

InChI:

InChI=1/C11H11Br2NO2/c12-7-3-8(10(15)9(13)4-7)11(16)14-5-6-1-2-6/h3-4,6,15H,1-2,5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1059 kcal/mol

Physical Properties
Molecular Weight: 349.022 g/mol	logS: -3.97855	SlogP: 3.057	Reactive groups: 0

Topological Properties
Globularity: 0.0320616	Sterimol/B1: 2.48586	Sterimol/B2: 3.30802	Sterimol/B3: 4.62274
Sterimol/B4: 5.30637	Sterimol/L: 14.5366

Surface and Volume Properties
Accessible surface: 491.9	Positive charged surface: 207.32	Negative charged surface: 284.581	Volume: 247.25
Hydrophobic surface: 371.887	Hydrophilic surface: 120.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.