MMsINC Database Search


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MMsINC code: MMs02254953

Type: Neutral
Formula: C₁₁H₁₁Br₂NO₄

SMILES:

BrC(C(Br)C(OCC)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H11Br2NO4/c1-2-18-11(15)10(13)9(12)7-5-3-4-6-8(7)14(16)17/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3611 kcal/mol

Physical Properties
Molecular Weight: 381.02 g/mol	logS: -5.07111	SlogP: 3.8728	Reactive groups: 1

Topological Properties
Globularity: 0.0514812	Sterimol/B1: 3.42846	Sterimol/B2: 4.14366	Sterimol/B3: 4.3517
Sterimol/B4: 5.37345	Sterimol/L: 14.6142

Surface and Volume Properties
Accessible surface: 484.75	Positive charged surface: 200.587	Negative charged surface: 284.163	Volume: 256.375
Hydrophobic surface: 254.495	Hydrophilic surface: 230.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.