MMsINC Database Search


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MMsINC code: MMs02178262

Type: Neutral
Formula: C₁₈H₁₃BrO

SMILES:

BrC(C(=O)c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C18H13BrO/c19-17(14-8-2-1-3-9-14)18(20)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.45 kcal/mol

Physical Properties
Molecular Weight: 325.205 g/mol	logS: -6.4291	SlogP: 5.2542	Reactive groups: 0

Topological Properties
Globularity: 0.066503	Sterimol/B1: 3.08944	Sterimol/B2: 4.27761	Sterimol/B3: 4.71683
Sterimol/B4: 5.11734	Sterimol/L: 14.1709

Surface and Volume Properties
Accessible surface: 484.788	Positive charged surface: 221.542	Negative charged surface: 257.097	Volume: 277.625
Hydrophobic surface: 396.965	Hydrophilic surface: 87.823

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.