MMsINC Database Search


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MMsINC code: MMs03782209

Type: Neutral
Formula: C₁₁H₁₂BrFN₂O₅

SMILES:

Br\C=C\C1=CN(C2OC(CO)C(O)C2F)C(=O)NC1=O

InChI:

InChI=1/C11H12BrFN2O5/c12-2-1-5-3-15(11(19)14-9(5)18)10-7(13)8(17)6(4-16)20-10/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7-,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2254 kcal/mol

Physical Properties
Molecular Weight: 351.128 g/mol	logS: -1.77357	SlogP: 0.2757	Reactive groups: 0

Topological Properties
Globularity: 0.0510425	Sterimol/B1: 2.89494	Sterimol/B2: 3.36959	Sterimol/B3: 4.90462
Sterimol/B4: 5.11427	Sterimol/L: 13.7353

Surface and Volume Properties
Accessible surface: 496.486	Positive charged surface: 254.484	Negative charged surface: 242.002	Volume: 252.5
Hydrophobic surface: 272.68	Hydrophilic surface: 223.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.