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MMsINC code: MMs02990330

Type: Neutral
Formula: C₁₄H₁₂BrNO₃

SMILES:

Brc1cc(NC(=O)c2cc(OC)ccc2)ccc1O

InChI:

InChI=1/C14H12BrNO3/c1-19-11-4-2-3-9(7-11)14(18)16-10-5-6-13(17)12(15)8-10/h2-8,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8198 kcal/mol

Physical Properties
Molecular Weight: 322.158 g/mol	logS: -4.13369	SlogP: 3.4156	Reactive groups: 0

Topological Properties
Globularity: 0.0156616	Sterimol/B1: 2.41353	Sterimol/B2: 3.2297	Sterimol/B3: 4.19823
Sterimol/B4: 5.21973	Sterimol/L: 16.3101

Surface and Volume Properties
Accessible surface: 509.137	Positive charged surface: 267.563	Negative charged surface: 241.574	Volume: 257.5
Hydrophobic surface: 418.469	Hydrophilic surface: 90.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.