MMsINC Database Search


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MMsINC code: MMs02344611

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

BrC(C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C9H9BrO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4645 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.49819	SlogP: 2.3113	Reactive groups: 0

Topological Properties
Globularity: 0.0863465	Sterimol/B1: 2.77658	Sterimol/B2: 2.90857	Sterimol/B3: 4.64888
Sterimol/B4: 4.78731	Sterimol/L: 12.3925

Surface and Volume Properties
Accessible surface: 396.47	Positive charged surface: 205.798	Negative charged surface: 190.672	Volume: 185.25
Hydrophobic surface: 218.61	Hydrophilic surface: 177.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02344612
NCID-ZINC01719472