MMsINC Database Search


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MMsINC code: MMs02233934

Type: Ionized
Formula: C₁₀H₁₀BrO₃-

SMILES:

BrC(C(O)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C10H11BrO3/c1-6-2-4-7(5-3-6)9(12)8(11)10(13)14/h2-5,8-9,12H,1H3,(H,13,14)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6916 kcal/mol

Physical Properties
Molecular Weight: 258.091 g/mol	logS: -2.97964	SlogP: 1.05722	Reactive groups: 0

Topological Properties
Globularity: 0.090912	Sterimol/B1: 3.49728	Sterimol/B2: 3.59407	Sterimol/B3: 3.83037
Sterimol/B4: 3.97097	Sterimol/L: 12.6134

Surface and Volume Properties
Accessible surface: 402.971	Positive charged surface: 175.645	Negative charged surface: 227.326	Volume: 200.75
Hydrophobic surface: 226.925	Hydrophilic surface: 176.046

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

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:

MMs02233933
NCID-ZINC01574962