MMsINC Database Search


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MMsINC code: MMs02114142

Type: Neutral
Formula: C₁₀H₁₀BrNO

SMILES:

Brc1cc2c([nH]cc2CCO)cc1

InChI:

InChI=1/C10H10BrNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7396 kcal/mol

Physical Properties
Molecular Weight: 240.1 g/mol	logS: -2.59766	SlogP: 2.46517	Reactive groups: 0

Topological Properties
Globularity: 0.0662241	Sterimol/B1: 2.48734	Sterimol/B2: 3.11174	Sterimol/B3: 4.96279
Sterimol/B4: 5.03572	Sterimol/L: 11.4792

Surface and Volume Properties
Accessible surface: 404.943	Positive charged surface: 208.467	Negative charged surface: 191.754	Volume: 193.375
Hydrophobic surface: 304.143	Hydrophilic surface: 100.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.