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MMsINC code: MMs03070220

Type: Neutral
Formula: C₁₈H₁₆BrNO₃

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H16BrNO3/c1-2-23-11-7-8-16-13(9-11)14(10-17(21)22)18(20-16)12-5-3-4-6-15(12)19/h3-9,20H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2627 kcal/mol

Physical Properties
Molecular Weight: 374.234 g/mol	logS: -5.56881	SlogP: 4.62317	Reactive groups: 0

Topological Properties
Globularity: 0.0661534	Sterimol/B1: 3.7148	Sterimol/B2: 4.87689	Sterimol/B3: 5.18416
Sterimol/B4: 5.20019	Sterimol/L: 17.383

Surface and Volume Properties
Accessible surface: 575.504	Positive charged surface: 315.382	Negative charged surface: 258.251	Volume: 311.625
Hydrophobic surface: 439.412	Hydrophilic surface: 136.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs03070221
PUBCHEM-ZINC03752452