MMsINC Database Search


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MMsINC code: MMs01924978

Type: Neutral
Formula: C₂₂H₁₅BrO₃

SMILES:

Brc1cc(ccc1)\C=C/1\Oc2c(ccc(OCc3ccccc3)c2)C\1=O

InChI:

InChI=1/C22H15BrO3/c23-17-8-4-7-16(11-17)12-21-22(24)19-10-9-18(13-20(19)26-21)25-14-15-5-2-1-3-6-15/h1-13H,14H2/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.681 kcal/mol

Physical Properties
Molecular Weight: 407.263 g/mol	logS: -7.45716	SlogP: 5.9107	Reactive groups: 1

Topological Properties
Globularity: 0.0259646	Sterimol/B1: 3.23017	Sterimol/B2: 3.61309	Sterimol/B3: 3.64823
Sterimol/B4: 7.2742	Sterimol/L: 20.6711

Surface and Volume Properties
Accessible surface: 653.203	Positive charged surface: 299.876	Negative charged surface: 353.328	Volume: 348
Hydrophobic surface: 598.446	Hydrophilic surface: 54.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.