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MMsINC code: MMs02335688

Type: Neutral
Formula: C₁₇H₁₆BrNO₃

SMILES:

BrCc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H16BrNO3/c18-11-13-6-8-14(9-7-13)16(20)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0808 kcal/mol

Physical Properties
Molecular Weight: 362.223 g/mol	logS: -4.42331	SlogP: 3.27357	Reactive groups: 1

Topological Properties
Globularity: 0.109196	Sterimol/B1: 2.51596	Sterimol/B2: 3.38299	Sterimol/B3: 3.88166
Sterimol/B4: 9.24263	Sterimol/L: 13.9992

Surface and Volume Properties
Accessible surface: 568.925	Positive charged surface: 274.359	Negative charged surface: 294.566	Volume: 307
Hydrophobic surface: 354.078	Hydrophilic surface: 214.847

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

MMs02335689
NCID-ZINC01707459