MMsINC Database Search


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MMsINC code: MMs02360923

Type: Ionized
Formula: C₁₆H₁₃BrNO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6503 kcal/mol

Physical Properties
Molecular Weight: 347.188 g/mol	logS: -5.02673	SlogP: 1.97427	Reactive groups: 1

Topological Properties
Globularity: 0.100363	Sterimol/B1: 2.6124	Sterimol/B2: 3.41807	Sterimol/B3: 4.72983
Sterimol/B4: 5.92956	Sterimol/L: 16.5947

Surface and Volume Properties
Accessible surface: 547.472	Positive charged surface: 246.45	Negative charged surface: 301.023	Volume: 289
Hydrophobic surface: 324	Hydrophilic surface: 223.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02360922
NCID-ZINC01746753