MMsINC Database Search


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MMsINC code: MMs00579345

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1cc(C(=O)NCCOc2ccccc2)c(OC)cc1

InChI:

InChI=1/C16H16BrNO3/c1-20-15-8-7-12(17)11-14(15)16(19)18-9-10-21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3864 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -4.5165	SlogP: 3.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0437295	Sterimol/B1: 2.96294	Sterimol/B2: 3.02413	Sterimol/B3: 3.93305
Sterimol/B4: 7.63806	Sterimol/L: 16.6029

Surface and Volume Properties
Accessible surface: 586.044	Positive charged surface: 333.801	Negative charged surface: 252.243	Volume: 296.625
Hydrophobic surface: 542.35	Hydrophilic surface: 43.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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.