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MMsINC code: MMs02116254

Type: Ionized
Formula: C₁₇H₁₅BrNO₄-

SMILES:

Brc1ccc(cc1)C(NC(OCc1ccccc1)=O)CC(=O)[O-]

InChI:

InChI=1/C17H16BrNO4/c18-14-8-6-13(7-9-14)15(10-16(20)21)19-17(22)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7951 kcal/mol

Physical Properties
Molecular Weight: 377.214 g/mol	logS: -4.60433	SlogP: 2.9185	Reactive groups: 0

Topological Properties
Globularity: 0.104169	Sterimol/B1: 3.15018	Sterimol/B2: 4.28627	Sterimol/B3: 5.87211
Sterimol/B4: 6.73569	Sterimol/L: 16.1811

Surface and Volume Properties
Accessible surface: 602.394	Positive charged surface: 279.872	Negative charged surface: 322.523	Volume: 311.5
Hydrophobic surface: 471.66	Hydrophilic surface: 130.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02116253
KEYORGANICS-ZINC04014656