MMsINC Database Search


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MMsINC code: MMs01475901

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₅

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C16H13BrN2O5/c1-23-16(22)12-4-2-3-5-13(12)19-14(20)9-24-15(21)10-6-11(17)8-18-7-10/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8182 kcal/mol

Physical Properties
Molecular Weight: 393.193 g/mol	logS: -3.97702	SlogP: 2.4262	Reactive groups: 0

Topological Properties
Globularity: 0.0226674	Sterimol/B1: 1.969	Sterimol/B2: 2.30262	Sterimol/B3: 3.87979
Sterimol/B4: 8.59755	Sterimol/L: 18.6504

Surface and Volume Properties
Accessible surface: 606.487	Positive charged surface: 355.77	Negative charged surface: 250.717	Volume: 311.25
Hydrophobic surface: 485.272	Hydrophilic surface: 121.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.