MMsINC Database Search


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MMsINC code: MMs02269063

Type: Ionized
Formula: C₁₈H₃₁BrNO+

SMILES:

Brc1ccc(cc1)C(O)C[NH+](CCC(C)C)CCC(C)C

InChI:

InChI=1/C18H30BrNO/c1-14(2)9-11-20(12-10-15(3)4)13-18(21)16-5-7-17(19)8-6-16/h5-8,14-15,18,21H,9-13H2,1-4H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4464 kcal/mol

Physical Properties
Molecular Weight: 357.356 g/mol	logS: -5.23863	SlogP: 3.5551	Reactive groups: 0

Topological Properties
Globularity: 0.0872068	Sterimol/B1: 3.27115	Sterimol/B2: 3.32767	Sterimol/B3: 3.86504
Sterimol/B4: 9.51034	Sterimol/L: 16.6703

Surface and Volume Properties
Accessible surface: 644.11	Positive charged surface: 408.724	Negative charged surface: 235.386	Volume: 354.375
Hydrophobic surface: 527.247	Hydrophilic surface: 116.863

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

MMs02269062
NCID-ZINC01621101