MMsINC Database Search


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MMsINC code: MMs02260838

Type: Neutral
Formula: C₁₃H₇BrO₂

SMILES:

Brc1cc-2c(cc1O)C(=O)c1c-2cccc1

InChI:

InChI=1/C13H7BrO2/c14-11-5-9-7-3-1-2-4-8(7)13(16)10(9)6-12(11)15/h1-6,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6019 kcal/mol

Physical Properties
Molecular Weight: 275.101 g/mol	logS: -4.96701	SlogP: 3.3661	Reactive groups: 0

Topological Properties
Globularity: 0.00342558	Sterimol/B1: 2.097	Sterimol/B2: 2.32593	Sterimol/B3: 3.55206
Sterimol/B4: 5.937	Sterimol/L: 12.5888

Surface and Volume Properties
Accessible surface: 418.915	Positive charged surface: 168.203	Negative charged surface: 239.187	Volume: 213.25
Hydrophobic surface: 330.423	Hydrophilic surface: 88.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.