MMsINC Database Search


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MMsINC code: MMs00602836

Type: Neutral
Formula: C₁₀H₇BrO₂

SMILES:

BrC=1C(Oc2c(cccc2)C=1C)=O

InChI:

InChI=1/C10H7BrO2/c1-6-7-4-2-3-5-8(7)13-10(12)9(6)11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9789 kcal/mol

Physical Properties
Molecular Weight: 239.068 g/mol	logS: -3.94703	SlogP: 2.8404	Reactive groups: 0

Topological Properties
Globularity: 0.0162108	Sterimol/B1: 2.17821	Sterimol/B2: 2.20832	Sterimol/B3: 2.51215
Sterimol/B4: 6.50903	Sterimol/L: 11.5593

Surface and Volume Properties
Accessible surface: 367.276	Positive charged surface: 154.771	Negative charged surface: 212.505	Volume: 180.25
Hydrophobic surface: 308.027	Hydrophilic surface: 59.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.