MMsINC Database Search


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MMsINC code: MMs01746742

Type: Neutral
Formula: C₁₁H₁₂BrNO

SMILES:

Brc1cc2n(C)c(cc2cc1OC)C

InChI:

InChI=1/C11H12BrNO/c1-7-4-8-5-11(14-3)9(12)6-10(8)13(7)2/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.799 kcal/mol

Physical Properties
Molecular Weight: 254.127 g/mol	logS: -3.02295	SlogP: 3.61702	Reactive groups: 0

Topological Properties
Globularity: 0.0220991	Sterimol/B1: 2.38158	Sterimol/B2: 2.51209	Sterimol/B3: 2.59053
Sterimol/B4: 7.04368	Sterimol/L: 12.4466

Surface and Volume Properties
Accessible surface: 428.72	Positive charged surface: 251.666	Negative charged surface: 171.491	Volume: 211.75
Hydrophobic surface: 419.861	Hydrophilic surface: 8.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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.