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MMsINC code: MMs00752430

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4624 kcal/mol

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

Topological Properties
Globularity: 0.133424	Sterimol/B1: 3.46444	Sterimol/B2: 3.64527	Sterimol/B3: 5.27788
Sterimol/B4: 5.51826	Sterimol/L: 13.0506

Surface and Volume Properties
Accessible surface: 492.765	Positive charged surface: 193.837	Negative charged surface: 298.928	Volume: 280
Hydrophobic surface: 264.742	Hydrophilic surface: 228.023

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:

MMs00752429
CHEMBRIDGE-ZINC03109978