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MMsINC code: MMs03710510

Type: Neutral
Formula: C₁₈H₁₆BrNO₅

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C/c1cc(OC)c(OC)cc1)\C(O)=O

InChI:

InChI=1/C18H16BrNO5/c1-24-15-8-3-11(10-16(15)25-2)9-14(18(22)23)20-17(21)12-4-6-13(19)7-5-12/h3-10H,1-2H3,(H,20,21)(H,22,23)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.73 kcal/mol

Physical Properties
Molecular Weight: 406.232 g/mol	logS: -5.05727	SlogP: 3.3218	Reactive groups: 0

Topological Properties
Globularity: 0.0569998	Sterimol/B1: 2.48958	Sterimol/B2: 2.56976	Sterimol/B3: 4.04328
Sterimol/B4: 11.2437	Sterimol/L: 16.1371

Surface and Volume Properties
Accessible surface: 609.042	Positive charged surface: 343.106	Negative charged surface: 265.936	Volume: 333.25
Hydrophobic surface: 471.285	Hydrophilic surface: 137.757

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03710511
PUBCHEM-ZINC06406726