MMsINC Database Search


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MMsINC code: MMs00055931

Type: Neutral
Formula: C₁₄H₁₇BrO

SMILES:

BrC1(C2C1CCCC2)C(O)c1ccccc1

InChI:

InChI=1/C14H17BrO/c15-14(11-8-4-5-9-12(11)14)13(16)10-6-2-1-3-7-10/h1-3,6-7,11-13,16H,4-5,8-9H2/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.976 kcal/mol

Physical Properties
Molecular Weight: 281.193 g/mol	logS: -4.13375	SlogP: 4.1891	Reactive groups: 0

Topological Properties
Globularity: 0.176863	Sterimol/B1: 2.95553	Sterimol/B2: 3.40994	Sterimol/B3: 4.25199
Sterimol/B4: 5.05575	Sterimol/L: 12.5037

Surface and Volume Properties
Accessible surface: 431.424	Positive charged surface: 255.119	Negative charged surface: 176.306	Volume: 240.875
Hydrophobic surface: 400.123	Hydrophilic surface: 31.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.