MMsINC Database Search


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MMsINC code: MMs00058011

Type: Neutral
Formula: C₁₇H₁₇BrO

SMILES:

BrC1(CC1(C)c1ccccc1)C(O)c1ccccc1

InChI:

InChI=1/C17H17BrO/c1-16(14-10-6-3-7-11-14)12-17(16,18)15(19)13-8-4-2-5-9-13/h2-11,15,19H,12H2,1H3/t15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0543 kcal/mol

Physical Properties
Molecular Weight: 317.226 g/mol	logS: -4.50574	SlogP: 4.7307	Reactive groups: 0

Topological Properties
Globularity: 0.149397	Sterimol/B1: 2.32561	Sterimol/B2: 2.45275	Sterimol/B3: 5.32633
Sterimol/B4: 6.23566	Sterimol/L: 14.3639

Surface and Volume Properties
Accessible surface: 488.076	Positive charged surface: 253.911	Negative charged surface: 234.165	Volume: 283.625
Hydrophobic surface: 449.503	Hydrophilic surface: 38.573

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.