MMsINC Database Search


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MMsINC code: MMs01616051

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)NCc1ccccc1OC

InChI:

InChI=1/C17H16BrNO2/c1-21-16-5-3-2-4-14(16)12-19-17(20)11-8-13-6-9-15(18)10-7-13/h2-11H,12H2,1H3,(H,19,20)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4011 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.9455	SlogP: 4.0537	Reactive groups: 0

Topological Properties
Globularity: 0.0846957	Sterimol/B1: 2.05419	Sterimol/B2: 2.28207	Sterimol/B3: 5.14355
Sterimol/B4: 6.73303	Sterimol/L: 17.8569

Surface and Volume Properties
Accessible surface: 587.874	Positive charged surface: 306.328	Negative charged surface: 281.547	Volume: 302.625
Hydrophobic surface: 531.496	Hydrophilic surface: 56.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.