MMsINC Database Search


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MMsINC code: MMs01261260

Type: Neutral
Formula: C₂₀H₂₂BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C20H22BrNO3/c1-15(7-8-16-5-3-2-4-6-16)22-19(23)14-25-20(24)13-17-9-11-18(21)12-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8397 kcal/mol

Physical Properties
Molecular Weight: 404.304 g/mol	logS: -5.44939	SlogP: 3.67224	Reactive groups: 1

Topological Properties
Globularity: 0.0382243	Sterimol/B1: 2.05047	Sterimol/B2: 2.68215	Sterimol/B3: 4.18966
Sterimol/B4: 8.05932	Sterimol/L: 21.2649

Surface and Volume Properties
Accessible surface: 694.96	Positive charged surface: 379.169	Negative charged surface: 315.79	Volume: 359.125
Hydrophobic surface: 599.073	Hydrophilic surface: 95.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.