MMsINC Database Search


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MMsINC code: MMs01465603

Type: Neutral
Formula: C₁₉H₁₄BrFN₂O₅

SMILES:

Brc1cc(F)c(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C19H14BrFN2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-15-7-6-11(20)8-14(15)21/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7074 kcal/mol

Physical Properties
Molecular Weight: 449.232 g/mol	logS: -6.05191	SlogP: 2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.03744	Sterimol/B1: 2.27181	Sterimol/B2: 3.2086	Sterimol/B3: 4.76949
Sterimol/B4: 6.66148	Sterimol/L: 21.7104

Surface and Volume Properties
Accessible surface: 652.643	Positive charged surface: 305.938	Negative charged surface: 346.705	Volume: 349.75
Hydrophobic surface: 497.398	Hydrophilic surface: 155.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.