MMsINC Database Search


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MMsINC code: MMs03205616

Type: Neutral
Formula: C₉H₁₁BrN₂O₄

SMILES:

BrCC1OC(N2C=CC(=O)NC2=O)CC1O

InChI:

InChI=1/C9H11BrN2O4/c10-4-6-5(13)3-8(16-6)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.67988 kcal/mol

Physical Properties
Molecular Weight: 291.101 g/mol	logS: -1.57203	SlogP: -0.0773	Reactive groups: 1

Topological Properties
Globularity: 0.0760326	Sterimol/B1: 2.72055	Sterimol/B2: 3.49046	Sterimol/B3: 3.64736
Sterimol/B4: 5.47431	Sterimol/L: 12.4022

Surface and Volume Properties
Accessible surface: 430.56	Positive charged surface: 220.596	Negative charged surface: 209.964	Volume: 211.625
Hydrophobic surface: 174.876	Hydrophilic surface: 255.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.