MMsINC Database Search


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MMsINC code: MMs00624617

Type: Neutral
Formula: C₁₇H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C1=COc2c(ccc(OCC)c2)C1=O

InChI:

InChI=1/C17H13BrO3/c1-2-20-13-7-8-14-16(9-13)21-10-15(17(14)19)11-3-5-12(18)6-4-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2031 kcal/mol

Physical Properties
Molecular Weight: 345.192 g/mol	logS: -5.72726	SlogP: 4.464	Reactive groups: 1

Topological Properties
Globularity: 0.0208568	Sterimol/B1: 2.74784	Sterimol/B2: 2.84283	Sterimol/B3: 3.66248
Sterimol/B4: 3.98176	Sterimol/L: 19.162

Surface and Volume Properties
Accessible surface: 548.748	Positive charged surface: 263.14	Negative charged surface: 285.608	Volume: 286.625
Hydrophobic surface: 488.067	Hydrophilic surface: 60.681

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.