MMsINC Database Search


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MMsINC code: MMs02248855

Type: Neutral
Formula: C₁₆H₁₅BrO

SMILES:

BrC(C(C)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H15BrO/c1-12(13-8-4-2-5-9-13)15(17)16(18)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9115 kcal/mol

Physical Properties
Molecular Weight: 303.199 g/mol	logS: -4.81446	SlogP: 4.8564	Reactive groups: 0

Topological Properties
Globularity: 0.114805	Sterimol/B1: 2.30362	Sterimol/B2: 2.47385	Sterimol/B3: 5.19685
Sterimol/B4: 7.0977	Sterimol/L: 13.4111

Surface and Volume Properties
Accessible surface: 475.308	Positive charged surface: 235.737	Negative charged surface: 239.57	Volume: 267.25
Hydrophobic surface: 375.076	Hydrophilic surface: 100.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.