MMsINC Database Search


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MMsINC code: MMs01357835

Type: Neutral
Formula: C₁₈H₁₉BrO₄

SMILES:

Brc1ccc(OCCOc2ccc(cc2OCCC)C=O)cc1

InChI:

InChI=1/C18H19BrO4/c1-2-9-22-18-12-14(13-20)3-8-17(18)23-11-10-21-16-6-4-15(19)5-7-16/h3-8,12-13H,2,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0512 kcal/mol

Physical Properties
Molecular Weight: 379.25 g/mol	logS: -4.95584	SlogP: 4.5082	Reactive groups: 1

Topological Properties
Globularity: 0.0504318	Sterimol/B1: 2.48289	Sterimol/B2: 2.87226	Sterimol/B3: 4.06231
Sterimol/B4: 9.90622	Sterimol/L: 17.927

Surface and Volume Properties
Accessible surface: 647.292	Positive charged surface: 376.007	Negative charged surface: 271.284	Volume: 328.125
Hydrophobic surface: 548.472	Hydrophilic surface: 98.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.