MMsINC Database Search


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MMsINC code: MMs00698887

Type: Neutral
Formula: C₂₂H₂₁BrO₇

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1ccc(cc1)C(OC)=O)C(OCCOC)=O

InChI:

InChI=1/C22H21BrO7/c1-13-20(22(25)28-9-8-26-2)16-10-19(17(23)11-18(16)30-13)29-12-14-4-6-15(7-5-14)21(24)27-3/h4-7,10-11H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.647 kcal/mol

Physical Properties
Molecular Weight: 477.307 g/mol	logS: -6.95837	SlogP: 4.93892	Reactive groups: 0

Topological Properties
Globularity: 0.0489021	Sterimol/B1: 3.64081	Sterimol/B2: 4.13089	Sterimol/B3: 4.5655
Sterimol/B4: 8.75889	Sterimol/L: 20.2352

Surface and Volume Properties
Accessible surface: 770.879	Positive charged surface: 471.003	Negative charged surface: 294.341	Volume: 402
Hydrophobic surface: 676.896	Hydrophilic surface: 93.983

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: 0

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Ions/Tautomers related molecules: no related molecules available.