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MMsINC code: MMs03182633

Type: Ionized
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O=C1CC([NH+](CC1C)CC(O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C15H20N2O4/c1-10-8-16(11(2)6-14(10)18)9-15(19)12-4-3-5-13(7-12)17(20)21/h3-5,7,10-11,15,19H,6,8-9H2,1-2H3/p+1/t10-,11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4785 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -2.59264	SlogP: 0.606	Reactive groups: 0

Topological Properties
Globularity: 0.0980518	Sterimol/B1: 2.28809	Sterimol/B2: 3.03903	Sterimol/B3: 4.01536
Sterimol/B4: 6.8815	Sterimol/L: 15.7361

Surface and Volume Properties
Accessible surface: 518.305	Positive charged surface: 305.155	Negative charged surface: 213.149	Volume: 279.625
Hydrophobic surface: 324.551	Hydrophilic surface: 193.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03182632
PUBCHEM-ZINC04904967