MMsINC Database Search


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MMsINC code: MMs02820080

Type: Neutral
Formula: C₂₅H₂₁BrClNO₃

SMILES:

Brc1ccc(OCc2n(c3c(cccc3)c2COC(=O)c2cc(Cl)ccc2)CC)cc1

InChI:

InChI=1/C25H21BrClNO3/c1-2-28-23-9-4-3-8-21(23)22(15-31-25(29)17-6-5-7-19(27)14-17)24(28)16-30-20-12-10-18(26)11-13-20/h3-14H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5075 kcal/mol

Physical Properties
Molecular Weight: 498.804 g/mol	logS: -7.84151	SlogP: 7.8123	Reactive groups: 0

Topological Properties
Globularity: 0.137315	Sterimol/B1: 4.5935	Sterimol/B2: 4.73054	Sterimol/B3: 6.23278
Sterimol/B4: 10.7595	Sterimol/L: 15.5151

Surface and Volume Properties
Accessible surface: 758.938	Positive charged surface: 343.64	Negative charged surface: 410.166	Volume: 429.75
Hydrophobic surface: 687.792	Hydrophilic surface: 71.146

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: 0

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Ions/Tautomers related molecules: no related molecules available.