MMsINC Database Search


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MMsINC code: MMs01974591

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1c(cccc1C)C)=O

InChI:

InChI=1/C15H13BrO2/c1-10-4-3-5-11(2)14(10)18-15(17)12-6-8-13(16)9-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1297 kcal/mol

Physical Properties
Molecular Weight: 305.171 g/mol	logS: -4.91027	SlogP: 4.28514	Reactive groups: 0

Topological Properties
Globularity: 0.101738	Sterimol/B1: 2.24323	Sterimol/B2: 3.4277	Sterimol/B3: 4.14216
Sterimol/B4: 7.25866	Sterimol/L: 15.6603

Surface and Volume Properties
Accessible surface: 496.381	Positive charged surface: 226.862	Negative charged surface: 269.519	Volume: 258.5
Hydrophobic surface: 477.039	Hydrophilic surface: 19.342

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.