MMsINC Database Search


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MMsINC code: MMs01115802

Type: Ionized
Formula: C₁₆H₁₅BrClN₂O₂+

SMILES:

Brc1cc(C(=O)c2ccccc2Cl)c(N(C(=O)C[NH3+])C)cc1

InChI:

InChI=1/C16H14BrClN2O2/c1-20(15(21)9-19)14-7-6-10(17)8-12(14)16(22)11-4-2-3-5-13(11)18/h2-8H,9,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6519 kcal/mol

Physical Properties
Molecular Weight: 382.665 g/mol	logS: -5.04544	SlogP: 2.5382	Reactive groups: 0

Topological Properties
Globularity: 0.198162	Sterimol/B1: 2.83262	Sterimol/B2: 5.46824	Sterimol/B3: 5.56248
Sterimol/B4: 6.50993	Sterimol/L: 12.6971

Surface and Volume Properties
Accessible surface: 542.617	Positive charged surface: 281.308	Negative charged surface: 261.309	Volume: 313
Hydrophobic surface: 445.742	Hydrophilic surface: 96.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01115801
CHEMSTAR-ZINC04543615