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MMsINC code: MMs01806043

Type: Ionized
Formula: C₂₀H₁₉BrNO₄+

SMILES:

Brc1ccc(cc1)\C=C/1\Oc2c(ccc(O)c2C[NH+]2CCOCC2)C\1=O

InChI:

InChI=1/C20H18BrNO4/c21-14-3-1-13(2-4-14)11-18-19(24)15-5-6-17(23)16(20(15)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/p+1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.335 kcal/mol

Physical Properties
Molecular Weight: 417.279 g/mol	logS: -5.41547	SlogP: 2.4524	Reactive groups: 1

Topological Properties
Globularity: 0.0614531	Sterimol/B1: 2.57155	Sterimol/B2: 3.80913	Sterimol/B3: 5.17164
Sterimol/B4: 5.51022	Sterimol/L: 19.3363

Surface and Volume Properties
Accessible surface: 631.048	Positive charged surface: 392.083	Negative charged surface: 238.965	Volume: 352.5
Hydrophobic surface: 538.787	Hydrophilic surface: 92.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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: 1

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Parent related molecule:

MMs01806042
IBS-ZINC02217469