MMsINC Database Search


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MMsINC code: MMs01261616

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₅

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H13BrN2O5/c1-23-15(21)10-2-4-13(5-3-10)19-14(20)9-24-16(22)11-6-12(17)8-18-7-11/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)=88.5474 kcal/mol

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

Topological Properties
Globularity: 0.0108136	Sterimol/B1: 2.1209	Sterimol/B2: 3.18723	Sterimol/B3: 3.28254
Sterimol/B4: 5.0292	Sterimol/L: 21.8521

Surface and Volume Properties
Accessible surface: 615.112	Positive charged surface: 357.79	Negative charged surface: 257.322	Volume: 312.875
Hydrophobic surface: 472.638	Hydrophilic surface: 142.474

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.