MMsINC Database Search


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MMsINC code: MMs00600694

Type: Neutral
Formula: C₁₆H₉BrO₂

SMILES:

Brc1ccc(cc1)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H9BrO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5003 kcal/mol

Physical Properties
Molecular Weight: 313.15 g/mol	logS: -5.51724	SlogP: 3.9117	Reactive groups: 1

Topological Properties
Globularity: 0.0301762	Sterimol/B1: 2.65691	Sterimol/B2: 2.94797	Sterimol/B3: 4.0072
Sterimol/B4: 4.87405	Sterimol/L: 15.4775

Surface and Volume Properties
Accessible surface: 479.854	Positive charged surface: 202.757	Negative charged surface: 277.097	Volume: 253.625
Hydrophobic surface: 412.545	Hydrophilic surface: 67.309

Pharmacophoric Properties
Hydrogen bond donors: 0	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.