MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02382094

Type: Ionized
Formula: C₁₇H₁₃Br₄O₄-

SMILES:

Brc1cc(cc(Br)c1O)C(CCC(=O)[O-])(C)c1cc(Br)c(O)c(Br)c1

InChI:

InChI=1/C17H14Br4O4/c1-17(3-2-14(22)23,8-4-10(18)15(24)11(19)5-8)9-6-12(20)16(25)13(21)7-9/h4-7,24-25H,2-3H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8634 kcal/mol

Physical Properties
Molecular Weight: 600.903 g/mol	logS: -7.86868	SlogP: 4.9839	Reactive groups: 0

Topological Properties
Globularity: 0.285604	Sterimol/B1: 2.13115	Sterimol/B2: 4.97649	Sterimol/B3: 6.44067
Sterimol/B4: 7.56981	Sterimol/L: 13.2965

Surface and Volume Properties
Accessible surface: 650.886	Positive charged surface: 168.563	Negative charged surface: 482.323	Volume: 383.5
Hydrophobic surface: 485.702	Hydrophilic surface: 165.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02382093
NCID-ZINC03953896