MMsINC Database Search


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MMsINC code: MMs02554219

Type: Neutral
Formula: C₁₀H₉BrO₃

SMILES:

Brc1cc(ccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C10H9BrO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6208 kcal/mol

Physical Properties
Molecular Weight: 257.083 g/mol	logS: -3.00087	SlogP: 2.5555	Reactive groups: 0

Topological Properties
Globularity: 0.00644576	Sterimol/B1: 2.37363	Sterimol/B2: 2.37675	Sterimol/B3: 3.66474
Sterimol/B4: 5.59212	Sterimol/L: 14.3511

Surface and Volume Properties
Accessible surface: 422.712	Positive charged surface: 207.445	Negative charged surface: 215.267	Volume: 196.875
Hydrophobic surface: 316.298	Hydrophilic surface: 106.414

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

MMs02554220
OTAVA-ZINC00120440