MMsINC Database Search


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MMsINC code: MMs02694699

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1cc(ccc1C)C(Oc1c(cccc1C)C)=O

InChI:

InChI=1/C16H15BrO2/c1-10-7-8-13(9-14(10)17)16(18)19-15-11(2)5-4-6-12(15)3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6707 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -5.07074	SlogP: 4.59356	Reactive groups: 0

Topological Properties
Globularity: 0.0863311	Sterimol/B1: 2.24384	Sterimol/B2: 4.24918	Sterimol/B3: 4.69558
Sterimol/B4: 7.25922	Sterimol/L: 15.1039

Surface and Volume Properties
Accessible surface: 518.253	Positive charged surface: 250.808	Negative charged surface: 267.445	Volume: 277.625
Hydrophobic surface: 498.912	Hydrophilic surface: 19.341

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.