MMsINC Database Search


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MMsINC code: MMs02811326

Type: Ionized
Formula: C₁₅H₂₃N₂O₄+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N2O4/c1-12-6-8-16(9-7-12)10-14(18)11-21-15-4-2-13(3-5-15)17(19)20/h2-5,12,14,18H,6-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0408 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -3.16582	SlogP: 0.6493	Reactive groups: 0

Topological Properties
Globularity: 0.0334777	Sterimol/B1: 2.75642	Sterimol/B2: 3.19263	Sterimol/B3: 4.09806
Sterimol/B4: 4.39245	Sterimol/L: 19.0667

Surface and Volume Properties
Accessible surface: 556.779	Positive charged surface: 371.72	Negative charged surface: 185.059	Volume: 288.125
Hydrophobic surface: 404.774	Hydrophilic surface: 152.005

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

MMs02811325
PUBCHEM-ZINC01473261