MMsINC Database Search


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MMsINC code: MMs02226975

Type: Neutral
Formula: C₁₀H₁₂BrNO

SMILES:

BrCC(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C10H12BrNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9278 kcal/mol

Physical Properties
Molecular Weight: 242.116 g/mol	logS: -2.53615	SlogP: 1.52037	Reactive groups: 1

Topological Properties
Globularity: 0.0696654	Sterimol/B1: 2.85007	Sterimol/B2: 3.15698	Sterimol/B3: 3.55318
Sterimol/B4: 4.09821	Sterimol/L: 13.7527

Surface and Volume Properties
Accessible surface: 411.166	Positive charged surface: 193.936	Negative charged surface: 217.23	Volume: 202
Hydrophobic surface: 248.381	Hydrophilic surface: 162.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02226976
NCID-ZINC01565428