MMsINC Database Search


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MMsINC code: MMs03457291

Type: Ionized
Formula: C₁₀H₈Br₂NO₃-

SMILES:

Brc1cc(Br)cc(C(=O)[O-])c1NC(=O)CC

InChI:

InChI=1/C10H9Br2NO3/c1-2-8(14)13-9-6(10(15)16)3-5(11)4-7(9)12/h3-4H,2H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1979 kcal/mol

Physical Properties
Molecular Weight: 349.986 g/mol	logS: -4.20673	SlogP: 1.9236	Reactive groups: 0

Topological Properties
Globularity: 0.0231066	Sterimol/B1: 2.53891	Sterimol/B2: 2.89942	Sterimol/B3: 4.77627
Sterimol/B4: 5.45826	Sterimol/L: 14.162

Surface and Volume Properties
Accessible surface: 452.26	Positive charged surface: 162.94	Negative charged surface: 289.32	Volume: 232.5
Hydrophobic surface: 331.232	Hydrophilic surface: 121.028

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03457290
PUBCHEM-ZINC05950705