MMsINC Database Search


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MMsINC code: MMs02563378

Type: Neutral
Formula: C₂₁H₂₁BrO₄

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OCCCCCC)c2)C1=O

InChI:

InChI=1/C21H21BrO4/c1-2-3-4-7-12-24-15-10-11-16-19(13-15)25-14-20(21(16)23)26-18-9-6-5-8-17(18)22/h5-6,8-11,13-14H,2-4,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0895 kcal/mol

Physical Properties
Molecular Weight: 417.299 g/mol	logS: -7.51594	SlogP: 5.9037	Reactive groups: 1

Topological Properties
Globularity: 0.0220398	Sterimol/B1: 2.87949	Sterimol/B2: 3.71615	Sterimol/B3: 4.8748
Sterimol/B4: 5.28587	Sterimol/L: 22.6586

Surface and Volume Properties
Accessible surface: 673.666	Positive charged surface: 382.176	Negative charged surface: 291.491	Volume: 363.625
Hydrophobic surface: 607.174	Hydrophilic surface: 66.492

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.