MMsINC Database Search


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MMsINC code: MMs02623362

Type: Neutral
Formula: C₂₀H₁₅BrO₂

SMILES:

Brc1ccccc1C(Oc1ccc(cc1)-c1ccc(cc1)C)=O

InChI:

InChI=1/C20H15BrO2/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)23-20(22)18-4-2-3-5-19(18)21/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.846 kcal/mol

Physical Properties
Molecular Weight: 367.242 g/mol	logS: -7.48963	SlogP: 5.64372	Reactive groups: 0

Topological Properties
Globularity: 0.0301425	Sterimol/B1: 3.35753	Sterimol/B2: 3.77482	Sterimol/B3: 4.28805
Sterimol/B4: 4.35964	Sterimol/L: 19.3238

Surface and Volume Properties
Accessible surface: 587.097	Positive charged surface: 272.281	Negative charged surface: 304.254	Volume: 318.375
Hydrophobic surface: 570.252	Hydrophilic surface: 16.845

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.