MMsINC Database Search


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MMsINC code: MMs02306946

Type: Neutral
Formula: C₁₀H₁₂BrNO

SMILES:

BrCCC(=O)NCc1ccccc1

InChI:

InChI=1/C10H12BrNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9299 kcal/mol

Physical Properties
Molecular Weight: 242.116 g/mol	logS: -2.50646	SlogP: 2.3542	Reactive groups: 1

Topological Properties
Globularity: 0.0807302	Sterimol/B1: 3.07363	Sterimol/B2: 3.61743	Sterimol/B3: 3.61876
Sterimol/B4: 3.89801	Sterimol/L: 14.6449

Surface and Volume Properties
Accessible surface: 437.401	Positive charged surface: 225.843	Negative charged surface: 211.558	Volume: 204.25
Hydrophobic surface: 291.238	Hydrophilic surface: 146.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.