MMsINC Database Search


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MMsINC code: MMs00723912

Type: Ionized
Formula: C₁₂H₂₂NO₄-

SMILES:

O=C([O-])CCCCC([NH3+])CCCCCC(=O)[O-]

InChI:

InChI=1/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.2135 kcal/mol

Physical Properties
Molecular Weight: 244.311 g/mol	logS: -1.25977	SlogP: -1.3924	Reactive groups: 0

Topological Properties
Globularity: 0.029728	Sterimol/B1: 2.81928	Sterimol/B2: 3.05273	Sterimol/B3: 3.05297
Sterimol/B4: 4.18948	Sterimol/L: 19.6774

Surface and Volume Properties
Accessible surface: 524.584	Positive charged surface: 357.154	Negative charged surface: 167.43	Volume: 249.25
Hydrophobic surface: 275.25	Hydrophilic surface: 249.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00723911
CHEMBRIDGE-ZINC02839272