MMsINC Database Search


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MMsINC code: MMs02376955

Type: Ionized
Formula: C₁₈H₁₅BrNO₃-

SMILES:

Brc1n(c2c(cc(OC)cc2)c1CC(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C18H16BrNO3/c1-23-13-7-8-16-14(9-13)15(10-17(21)22)18(19)20(16)11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8031 kcal/mol

Physical Properties
Molecular Weight: 373.226 g/mol	logS: -5.08004	SlogP: 3.01947	Reactive groups: 0

Topological Properties
Globularity: 0.0943925	Sterimol/B1: 2.27029	Sterimol/B2: 3.25983	Sterimol/B3: 3.86236
Sterimol/B4: 9.14159	Sterimol/L: 15.0884

Surface and Volume Properties
Accessible surface: 556.982	Positive charged surface: 286.497	Negative charged surface: 265.392	Volume: 317.625
Hydrophobic surface: 461.922	Hydrophilic surface: 95.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02376954
NCID-ZINC01873040