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MMsINC code: MMs02303876

Type: Ionized
Formula: C₁₀H₁₀BrO₂-

SMILES:

BrC(Cc1ccccc1)(C(=O)[O-])C

InChI:

InChI=1/C10H11BrO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6611 kcal/mol

Physical Properties
Molecular Weight: 242.092 g/mol	logS: -3.09694	SlogP: 1.55247	Reactive groups: 0

Topological Properties
Globularity: 0.15023	Sterimol/B1: 2.56869	Sterimol/B2: 2.78352	Sterimol/B3: 4.20374
Sterimol/B4: 4.93191	Sterimol/L: 11.8078

Surface and Volume Properties
Accessible surface: 385.05	Positive charged surface: 165.648	Negative charged surface: 219.402	Volume: 193.75
Hydrophobic surface: 233.671	Hydrophilic surface: 151.379

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

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:

MMs02303875
NCID-ZINC01667742