MMsINC Database Search


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

MMsINC code: MMs03334119

Type: Ionized
Formula: C₁₄H₁₅Br₂O₂-

SMILES:

BrC1CC(Cc2ccccc2)C(CC1Br)C(=O)[O-]

InChI:

InChI=1/C14H16Br2O2/c15-12-7-10(6-9-4-2-1-3-5-9)11(14(17)18)8-13(12)16/h1-5,10-13H,6-8H2,(H,17,18)/p-1/t10-,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5755 kcal/mol

Physical Properties
Molecular Weight: 375.08 g/mol	logS: -4.5619	SlogP: 3.37197	Reactive groups: 0

Topological Properties
Globularity: 0.145841	Sterimol/B1: 2.89301	Sterimol/B2: 3.99238	Sterimol/B3: 5.18603
Sterimol/B4: 5.57791	Sterimol/L: 13.0306

Surface and Volume Properties
Accessible surface: 490.91	Positive charged surface: 197.791	Negative charged surface: 293.12	Volume: 281.5
Hydrophobic surface: 276.831	Hydrophilic surface: 214.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03334118
PUBCHEM-ZINC05647250