MMsINC Database Search


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MMsINC code: MMs02256304

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

BrCCOc1ccc(cc1)C(O)=O

InChI:

InChI=1/C9H9BrO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8945 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.49819	SlogP: 2.1585	Reactive groups: 1

Topological Properties
Globularity: 0.0250342	Sterimol/B1: 2.40593	Sterimol/B2: 2.65436	Sterimol/B3: 3.7507
Sterimol/B4: 4.88017	Sterimol/L: 13.253

Surface and Volume Properties
Accessible surface: 405.843	Positive charged surface: 202.548	Negative charged surface: 203.294	Volume: 187.75
Hydrophobic surface: 216.698	Hydrophilic surface: 189.145

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

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

MMs02256305
NCID-ZINC01603668