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MMsINC code: MMs02111201

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2196 kcal/mol

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

Topological Properties
Globularity: 0.0812581	Sterimol/B1: 2.81756	Sterimol/B2: 4.22179	Sterimol/B3: 6.41526
Sterimol/B4: 6.94967	Sterimol/L: 15.561

Surface and Volume Properties
Accessible surface: 611.154	Positive charged surface: 299.798	Negative charged surface: 311.356	Volume: 313.75
Hydrophobic surface: 472.09	Hydrophilic surface: 139.064

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

MMs02111202
KEYORGANICS-ZINC02597328