MMsINC Database Search


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MMsINC code: MMs01418828

Type: Neutral
Formula: C₁₈H₁₇BrO₃

SMILES:

Brc1cc(C(=O)CC)c(OC(=O)c2cccc(C)c2C)cc1

InChI:

InChI=1/C18H17BrO3/c1-4-16(20)15-10-13(19)8-9-17(15)22-18(21)14-7-5-6-11(2)12(14)3/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7648 kcal/mol

Physical Properties
Molecular Weight: 361.235 g/mol	logS: -6.05121	SlogP: 4.87784	Reactive groups: 0

Topological Properties
Globularity: 0.146321	Sterimol/B1: 2.27864	Sterimol/B2: 4.0066	Sterimol/B3: 4.75847
Sterimol/B4: 9.02644	Sterimol/L: 15.8319

Surface and Volume Properties
Accessible surface: 571.78	Positive charged surface: 301.699	Negative charged surface: 270.082	Volume: 313
Hydrophobic surface: 519.65	Hydrophilic surface: 52.13

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.