MMsINC Database Search


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MMsINC code: MMs02360922

Type: Neutral
Formula: C₁₆H₁₄BrNO₃

SMILES:

BrCC(=O)Nc1ccc(cc1)Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H14BrNO3/c17-10-15(19)18-14-7-3-12(4-8-14)9-11-1-5-13(6-2-11)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3197 kcal/mol

Physical Properties
Molecular Weight: 348.196 g/mol	logS: -4.76628	SlogP: 3.30897	Reactive groups: 1

Topological Properties
Globularity: 0.102398	Sterimol/B1: 2.8203	Sterimol/B2: 3.36243	Sterimol/B3: 4.32465
Sterimol/B4: 5.56094	Sterimol/L: 17.3217

Surface and Volume Properties
Accessible surface: 548.98	Positive charged surface: 281.677	Negative charged surface: 267.303	Volume: 289.875
Hydrophobic surface: 317.497	Hydrophilic surface: 231.483

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02360923
NCID-ZINC01746753