MMsINC Database Search


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MMsINC code: MMs03384456

Type: Neutral
Formula: C₁₁H₁₃BrN₂O₅

SMILES:

Br\C=C/C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1-/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6124 kcal/mol

Physical Properties
Molecular Weight: 333.138 g/mol	logS: -1.65165	SlogP: -0.0922	Reactive groups: 0

Topological Properties
Globularity: 0.108776	Sterimol/B1: 3.63475	Sterimol/B2: 3.92525	Sterimol/B3: 4.70709
Sterimol/B4: 5.07435	Sterimol/L: 12.1563

Surface and Volume Properties
Accessible surface: 484.057	Positive charged surface: 281.692	Negative charged surface: 202.365	Volume: 247.375
Hydrophobic surface: 279.36	Hydrophilic surface: 204.697

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.