MMsINC Database Search


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MMsINC code: MMs00000782

Type: Ionized
Formula: C₁₂H₁₇BrNO₃+

SMILES:

Brc1cc(ccc1OC)C([NH3+])CC(OCC)=O

InChI:

InChI=1/C12H16BrNO3/c1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8/h4-6,10H,3,7,14H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2986 kcal/mol

Physical Properties
Molecular Weight: 303.176 g/mol	logS: -2.78348	SlogP: 1.7894	Reactive groups: 1

Topological Properties
Globularity: 0.0779978	Sterimol/B1: 2.25926	Sterimol/B2: 3.5154	Sterimol/B3: 5.53729
Sterimol/B4: 5.61503	Sterimol/L: 16.9005

Surface and Volume Properties
Accessible surface: 520.632	Positive charged surface: 343.503	Negative charged surface: 177.129	Volume: 256.5
Hydrophobic surface: 411.101	Hydrophilic surface: 109.531

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

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:

MMs00000781
ACDBLOCKS-ZINC02553917