MMsINC Database Search


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MMsINC code: MMs03267450

Type: Neutral
Formula: C₁₄H₁₁BrNO₂+

SMILES:

Brc1ccc(cc1)C(=O)\C=C\[n+]1cc(O)ccc1

InChI:

InChI=1/C14H10BrNO2/c15-12-5-3-11(4-6-12)14(18)7-9-16-8-1-2-13(17)10-16/h1-10H/p+1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9738 kcal/mol

Physical Properties
Molecular Weight: 305.151 g/mol	logS: -3.09662	SlogP: 2.7958	Reactive groups: 1

Topological Properties
Globularity: 0.00227157	Sterimol/B1: 2.15995	Sterimol/B2: 2.36402	Sterimol/B3: 3.51254
Sterimol/B4: 5.24602	Sterimol/L: 15.8804

Surface and Volume Properties
Accessible surface: 491.672	Positive charged surface: 243.73	Negative charged surface: 247.942	Volume: 249.75
Hydrophobic surface: 355.24	Hydrophilic surface: 136.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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.