MMsINC Database Search


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MMsINC code: MMs03129951

Type: Neutral
Formula: C₂₄H₂₇BrO₂

SMILES:

Brc1ccc(cc1)C(=O)CC(C1CCCCCCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H27BrO2/c1-17-8-10-18(11-9-17)22(21-6-4-2-3-5-7-23(21)26)16-24(27)19-12-14-20(25)15-13-19/h8-15,21-22H,2-7,16H2,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.618 kcal/mol

Physical Properties
Molecular Weight: 427.382 g/mol	logS: -6.90774	SlogP: 6.65362	Reactive groups: 0

Topological Properties
Globularity: 0.139873	Sterimol/B1: 2.15611	Sterimol/B2: 2.9762	Sterimol/B3: 4.80649
Sterimol/B4: 11.0159	Sterimol/L: 16.6053

Surface and Volume Properties
Accessible surface: 654.797	Positive charged surface: 354.849	Negative charged surface: 299.948	Volume: 393.75
Hydrophobic surface: 612.391	Hydrophilic surface: 42.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.