MMsINC Database Search


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MMsINC code: MMs02327360

Type: Neutral
Formula: C₈H₁₀BrNO₂

SMILES:

BrCc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C8H10BrNO2/c1-5-8(12)7(4-11)6(2-9)3-10-5/h3,11-12H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.485 kcal/mol

Physical Properties
Molecular Weight: 232.077 g/mol	logS: -1.15235	SlogP: 1.87292	Reactive groups: 1

Topological Properties
Globularity: 0.0800718	Sterimol/B1: 2.49036	Sterimol/B2: 3.70232	Sterimol/B3: 3.92185
Sterimol/B4: 4.79288	Sterimol/L: 10.3752

Surface and Volume Properties
Accessible surface: 372.071	Positive charged surface: 214.451	Negative charged surface: 157.621	Volume: 176.375
Hydrophobic surface: 160.086	Hydrophilic surface: 211.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.