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MMsINC code: MMs02273026

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

Oc1ccccc1C[NH2+]CCCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C12H18N2O3/c13-10(12(16)17)5-3-7-14-8-9-4-1-2-6-11(9)15/h1-2,4,6,10,14-15H,3,5,7-8,13H2,(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)=17.5976 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -1.06584	SlogP: -2.1374	Reactive groups: 0

Topological Properties
Globularity: 0.0670029	Sterimol/B1: 2.70549	Sterimol/B2: 3.02973	Sterimol/B3: 4.30717
Sterimol/B4: 4.76555	Sterimol/L: 16.2938

Surface and Volume Properties
Accessible surface: 495.232	Positive charged surface: 339.612	Negative charged surface: 155.62	Volume: 239
Hydrophobic surface: 294.466	Hydrophilic surface: 200.766

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

MMs02273025
NCID-ZINC01626578