MMsINC Database Search


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MMsINC code: MMs02337563

Type: Ionized
Formula: C₁₃H₁₉N₂O₄+

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC[NH2+]CC(C)C

InChI:

InChI=1/C13H18N2O4/c1-10(2)9-14-7-8-19-13(16)11-3-5-12(6-4-11)15(17)18/h3-6,10,14H,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9569 kcal/mol

Physical Properties
Molecular Weight: 267.305 g/mol	logS: -3.03014	SlogP: 0.971	Reactive groups: 0

Topological Properties
Globularity: 0.0723131	Sterimol/B1: 2.08519	Sterimol/B2: 4.34786	Sterimol/B3: 5.11531
Sterimol/B4: 5.46544	Sterimol/L: 15.9208

Surface and Volume Properties
Accessible surface: 531.922	Positive charged surface: 325.463	Negative charged surface: 206.459	Volume: 260.875
Hydrophobic surface: 354.916	Hydrophilic surface: 177.006

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

MMs02337562
NCID-ZINC01710398