MMsINC Database Search


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MMsINC code: MMs02995254

Type: Ionized
Formula: C₁₆H₂₂NO₃-

SMILES:

O=C([O-])c1[n+]([O-])cc(cc1)C1CCC(CC1)CCCC

InChI:

InChI=1/C16H23NO3/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15(16(18)19)17(20)11-14/h9-13H,2-8H2,1H3,(H,18,19)/p-1/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6137 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -5.53821	SlogP: 2.1475	Reactive groups: 0

Topological Properties
Globularity: 0.060074	Sterimol/B1: 2.46288	Sterimol/B2: 3.34016	Sterimol/B3: 3.86431
Sterimol/B4: 4.90641	Sterimol/L: 18.3877

Surface and Volume Properties
Accessible surface: 540.551	Positive charged surface: 333.039	Negative charged surface: 207.513	Volume: 282
Hydrophobic surface: 390.296	Hydrophilic surface: 150.255

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:

MMs02995253
PUBCHEM-ZINC03108537