MMsINC Database Search


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MMsINC code: MMs02548435

Type: Neutral
Formula: C₈H₇BrO₃

SMILES:

Brc1cc(ccc1)C(O)C(O)=O

InChI:

InChI=1/C8H7BrO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8517 kcal/mol

Physical Properties
Molecular Weight: 231.045 g/mol	logS: -2.24213	SlogP: 1.6626	Reactive groups: 0

Topological Properties
Globularity: 0.168412	Sterimol/B1: 2.42482	Sterimol/B2: 3.00655	Sterimol/B3: 3.43302
Sterimol/B4: 6.06518	Sterimol/L: 9.93868

Surface and Volume Properties
Accessible surface: 366.038	Positive charged surface: 146.793	Negative charged surface: 219.245	Volume: 167
Hydrophobic surface: 233.671	Hydrophilic surface: 132.367

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02548436
OAKWOOD-ZINC04241859