MMsINC Database Search


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MMsINC code: MMs02341195

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

Brc1ccc(cc1)C(OC)C(O)=O

InChI:

InChI=1/C9H9BrO3/c1-13-8(9(11)12)6-2-4-7(10)5-3-6/h2-5,8H,1H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3124 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.58731	SlogP: 2.3167	Reactive groups: 0

Topological Properties
Globularity: 0.257871	Sterimol/B1: 2.29064	Sterimol/B2: 2.97528	Sterimol/B3: 3.89176
Sterimol/B4: 6.70782	Sterimol/L: 11.3631

Surface and Volume Properties
Accessible surface: 401.951	Positive charged surface: 206.695	Negative charged surface: 195.256	Volume: 188
Hydrophobic surface: 303.611	Hydrophilic surface: 98.34

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

MMs02341196
NCID-ZINC01715281