MMsINC Database Search


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MMsINC code: MMs00855340

Type: Ionized
Formula: C₁₆H₁₅BrNO₂-

SMILES:

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

InChI:

InChI=1/C16H16BrNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1854 kcal/mol

Physical Properties
Molecular Weight: 333.205 g/mol	logS: -4.03007	SlogP: 3.05247	Reactive groups: 0

Topological Properties
Globularity: 0.124981	Sterimol/B1: 2.18796	Sterimol/B2: 3.43085	Sterimol/B3: 3.88122
Sterimol/B4: 7.45473	Sterimol/L: 16.0456

Surface and Volume Properties
Accessible surface: 524.464	Positive charged surface: 251.161	Negative charged surface: 273.303	Volume: 290.875
Hydrophobic surface: 385.279	Hydrophilic surface: 139.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00855339
CHEMDIV-ZINC00559681