MMsINC Database Search


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MMsINC code: MMs02300028

Type: Neutral
Formula: C₁₇H₁₁BrO₄

SMILES:

BrC1=C(/C(/OC1=O)=C/c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C17H11BrO4/c18-16-15(11-3-7-13(20)8-4-11)14(22-17(16)21)9-10-1-5-12(19)6-2-10/h1-9,19-20H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5635 kcal/mol

Physical Properties
Molecular Weight: 359.175 g/mol	logS: -5.52552	SlogP: 3.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0450985	Sterimol/B1: 3.07513	Sterimol/B2: 3.54002	Sterimol/B3: 5.06459
Sterimol/B4: 5.44518	Sterimol/L: 15.3965

Surface and Volume Properties
Accessible surface: 538.598	Positive charged surface: 254.937	Negative charged surface: 283.661	Volume: 286.375
Hydrophobic surface: 382.87	Hydrophilic surface: 155.728

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: no related molecules available.