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MMsINC code: MMs02408719

Type: Neutral
Formula: C₁₆H₁₅BrO

SMILES:

BrCC(=O)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C16H15BrO/c17-10-16(18)15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h3-4,7-9H,1-2,5-6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6035 kcal/mol

Physical Properties
Molecular Weight: 303.199 g/mol	logS: -6.53744	SlogP: 4.29614	Reactive groups: 1

Topological Properties
Globularity: 0.0415048	Sterimol/B1: 2.92109	Sterimol/B2: 2.97545	Sterimol/B3: 3.01981
Sterimol/B4: 8.28176	Sterimol/L: 13.2222

Surface and Volume Properties
Accessible surface: 478.055	Positive charged surface: 245.624	Negative charged surface: 221.36	Volume: 262
Hydrophobic surface: 362.308	Hydrophilic surface: 115.747

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.