MMsINC Database Search


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MMsINC code: MMs02413712

Type: Neutral
Formula: C₁₀H₁₄BrFN₂O₆

SMILES:

BrC1(F)C(OC)N(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C10H14BrFN2O6/c1-19-8-10(11,12)7(17)13-9(18)14(8)6-2-4(16)5(3-15)20-6/h4-6,8,15-16H,2-3H2,1H3,(H,13,17,18)/t4-,5-,6-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9958 kcal/mol

Physical Properties
Molecular Weight: 357.132 g/mol	logS: -1.49994	SlogP: -0.5405	Reactive groups: 0

Topological Properties
Globularity: 0.188724	Sterimol/B1: 2.55481	Sterimol/B2: 3.8297	Sterimol/B3: 5.16837
Sterimol/B4: 5.63706	Sterimol/L: 12.5162

Surface and Volume Properties
Accessible surface: 469.531	Positive charged surface: 271.753	Negative charged surface: 197.778	Volume: 251.625
Hydrophobic surface: 164.656	Hydrophilic surface: 304.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.