MMsINC Database Search


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MMsINC code: MMs02310406

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

O=C(C([NH3+])CCCC([NH3+])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H18N2O3/c14-10(7-4-8-11(15)13(17)18)12(16)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,14-15H2,(H,17,18)/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9579 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -1.88533	SlogP: -1.9895	Reactive groups: 0

Topological Properties
Globularity: 0.0936944	Sterimol/B1: 2.43936	Sterimol/B2: 3.19819	Sterimol/B3: 3.79613
Sterimol/B4: 7.32145	Sterimol/L: 14.2005

Surface and Volume Properties
Accessible surface: 493.821	Positive charged surface: 320.6	Negative charged surface: 173.221	Volume: 250.25
Hydrophobic surface: 263.123	Hydrophilic surface: 230.698

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

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:

MMs02310405
NCID-ZINC01675031