MMsINC Database Search


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MMsINC code: MMs02269351

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1ccc(cc1)-c1ccc(OC(=O)CCC)cc1

InChI:

InChI=1/C16H15BrO2/c1-2-3-16(18)19-15-10-6-13(7-11-15)12-4-8-14(17)9-5-12/h4-11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6752 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -5.97216	SlogP: 4.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0285283	Sterimol/B1: 2.53361	Sterimol/B2: 3.6415	Sterimol/B3: 3.66325
Sterimol/B4: 3.93696	Sterimol/L: 18.7937

Surface and Volume Properties
Accessible surface: 536.591	Positive charged surface: 256.53	Negative charged surface: 269.484	Volume: 277.375
Hydrophobic surface: 478.351	Hydrophilic surface: 58.24

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.