MMsINC Database Search


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

MMsINC code: MMs02601711

Type: Ionized
Formula: C₂₀H₁₀BrO₄-

SMILES:

Brc1cc2c(OC(=CC2=O)c2c3c(ccc2)cccc3C(=O)[O-])cc1

InChI:

InChI=1/C20H11BrO4/c21-12-7-8-17-15(9-12)16(22)10-18(25-17)13-5-1-3-11-4-2-6-14(19(11)13)20(23)24/h1-10H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2923 kcal/mol

Physical Properties
Molecular Weight: 394.2 g/mol	logS: -7.74661	SlogP: 3.582	Reactive groups: 1

Topological Properties
Globularity: 0.119609	Sterimol/B1: 2.48158	Sterimol/B2: 3.3292	Sterimol/B3: 5.04827
Sterimol/B4: 7.47002	Sterimol/L: 16.0475

Surface and Volume Properties
Accessible surface: 552.985	Positive charged surface: 211.852	Negative charged surface: 330.021	Volume: 313.875
Hydrophobic surface: 458.727	Hydrophilic surface: 94.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02601710
OTAVA-ZINC05554068