MMsINC Database Search


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MMsINC code: MMs03536968

Type: Neutral
Formula: C₁₂H₁₅BrN₂O₅

SMILES:

Br\C=C/C1=CN(C2COC(CO)C2CO)C(=O)NC1=O

InChI:

InChI=1/C12H15BrN2O5/c13-2-1-7-3-15(12(19)14-11(7)18)9-6-20-10(5-17)8(9)4-16/h1-3,8-10,16-17H,4-6H2,(H,14,18,19)/b2-1-/t8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9418 kcal/mol

Physical Properties
Molecular Weight: 347.165 g/mol	logS: -1.64548	SlogP: -0.1922	Reactive groups: 0

Topological Properties
Globularity: 0.248724	Sterimol/B1: 3.23801	Sterimol/B2: 4.58797	Sterimol/B3: 4.84778
Sterimol/B4: 5.42406	Sterimol/L: 12.0103

Surface and Volume Properties
Accessible surface: 459.772	Positive charged surface: 274.477	Negative charged surface: 185.295	Volume: 260.75
Hydrophobic surface: 256.688	Hydrophilic surface: 203.084

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

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.