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MMsINC code: MMs02116253

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

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)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7233 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.34388	SlogP: 4.2532	Reactive groups: 0

Topological Properties
Globularity: 0.07752	Sterimol/B1: 2.85501	Sterimol/B2: 4.14416	Sterimol/B3: 6.04352
Sterimol/B4: 7.03614	Sterimol/L: 16.2346

Surface and Volume Properties
Accessible surface: 606.817	Positive charged surface: 300.525	Negative charged surface: 306.292	Volume: 314.625
Hydrophobic surface: 468.434	Hydrophilic surface: 138.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02116254
KEYORGANICS-ZINC04014656