MMsINC Database Search


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MMsINC code: MMs02280564

Type: Neutral
Formula: C₁₁H₇BrO₃

SMILES:

BrC1=CC(=O)c2c(C1=O)c(O)cc(c2)C

InChI:

InChI=1/C11H7BrO3/c1-5-2-6-8(13)4-7(12)11(15)10(6)9(14)3-5/h2-4,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4597 kcal/mol

Physical Properties
Molecular Weight: 267.078 g/mol	logS: -3.92041	SlogP: 2.46732	Reactive groups: 1

Topological Properties
Globularity: 0.0205601	Sterimol/B1: 2.34389	Sterimol/B2: 2.55161	Sterimol/B3: 4.00739
Sterimol/B4: 5.29482	Sterimol/L: 12.6265

Surface and Volume Properties
Accessible surface: 398.704	Positive charged surface: 171.23	Negative charged surface: 227.474	Volume: 197.75
Hydrophobic surface: 286.098	Hydrophilic surface: 112.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.