MMsINC Database Search


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MMsINC code: MMs00055906

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

BrCC(O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H14BrNO/c16-9-11(18)10-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,18H,9-10H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2229 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -4.30646	SlogP: 3.8167	Reactive groups: 1

Topological Properties
Globularity: 0.0684854	Sterimol/B1: 3.05022	Sterimol/B2: 3.06396	Sterimol/B3: 3.79818
Sterimol/B4: 8.85516	Sterimol/L: 12.5603

Surface and Volume Properties
Accessible surface: 483.916	Positive charged surface: 222.207	Negative charged surface: 250.853	Volume: 262.625
Hydrophobic surface: 366.103	Hydrophilic surface: 117.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.