MMsINC Database Search


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MMsINC code: MMs02663951

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1c2c(cc(OC(=O)C3CCCC3)cc2)ccc1

InChI:

InChI=1/C16H15BrO2/c17-15-7-3-6-12-10-13(8-9-14(12)15)19-16(18)11-4-1-2-5-11/h3,6-11H,1-2,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7272 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -6.03861	SlogP: 4.6979	Reactive groups: 0

Topological Properties
Globularity: 0.0487668	Sterimol/B1: 2.97086	Sterimol/B2: 3.26956	Sterimol/B3: 3.68932
Sterimol/B4: 6.28328	Sterimol/L: 15.4833

Surface and Volume Properties
Accessible surface: 512.04	Positive charged surface: 269.717	Negative charged surface: 232.265	Volume: 270.625
Hydrophobic surface: 483.618	Hydrophilic surface: 28.422

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.