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MMsINC code: MMs00764976

Type: Ionized
Formula: C₁₆H₁₄BrNO₄-2

SMILES:

Brc1ccc(cc1)-c1n(CCC(=O)[O-])c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H16BrNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0367 kcal/mol

Physical Properties
Molecular Weight: 364.195 g/mol	logS: -3.67205	SlogP: 1.00647	Reactive groups: 0

Topological Properties
Globularity: 0.105181	Sterimol/B1: 2.64476	Sterimol/B2: 4.10059	Sterimol/B3: 4.61336
Sterimol/B4: 5.2744	Sterimol/L: 16.4334

Surface and Volume Properties
Accessible surface: 546.783	Positive charged surface: 230.875	Negative charged surface: 315.908	Volume: 298.875
Hydrophobic surface: 364.137	Hydrophilic surface: 182.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs00764975
CHEMBRIDGE-ZINC04180642