MMsINC Database Search


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MMsINC code: MMs02990617

Type: Neutral
Formula: C₁₄H₁₂BrNO₃

SMILES:

Brc1cc(NC(=O)c2ccccc2OC)ccc1O

InChI:

InChI=1/C14H12BrNO3/c1-19-13-5-3-2-4-10(13)14(18)16-9-6-7-12(17)11(15)8-9/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)=86.5171 kcal/mol

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

Topological Properties
Globularity: 0.0248288	Sterimol/B1: 2.30306	Sterimol/B2: 2.50288	Sterimol/B3: 3.80625
Sterimol/B4: 7.39452	Sterimol/L: 14.5843

Surface and Volume Properties
Accessible surface: 506.399	Positive charged surface: 273.656	Negative charged surface: 232.743	Volume: 260.625
Hydrophobic surface: 427.623	Hydrophilic surface: 78.776

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.