MMsINC Database Search


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MMsINC code: MMs03067220

Type: Ionized
Formula: C₁₈H₁₅BrNO₂-

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CC(=O)[O-]

InChI:

InChI=1/C18H16BrNO2/c1-10-7-11(2)17-13(8-10)14(9-16(21)22)18(20-17)12-5-3-4-6-15(12)19/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9226 kcal/mol

Physical Properties
Molecular Weight: 357.227 g/mol	logS: -6.08606	SlogP: 3.50661	Reactive groups: 0

Topological Properties
Globularity: 0.0711553	Sterimol/B1: 3.45035	Sterimol/B2: 4.24963	Sterimol/B3: 4.71922
Sterimol/B4: 6.23464	Sterimol/L: 15.0328

Surface and Volume Properties
Accessible surface: 551.124	Positive charged surface: 256.258	Negative charged surface: 290.454	Volume: 304.125
Hydrophobic surface: 466.646	Hydrophilic surface: 84.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03067219
PUBCHEM-ZINC03742265