MMsINC Database Search


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MMsINC code: MMs00006613

Type: Ionized
Formula: C₁₁H₁₅N₂O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H14N2O3/c14-13(15)11-3-1-10(2-4-11)9-12-5-7-16-8-6-12/h1-4H,5-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1728 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -2.31365	SlogP: 0.2763	Reactive groups: 0

Topological Properties
Globularity: 0.13796	Sterimol/B1: 2.33636	Sterimol/B2: 3.343	Sterimol/B3: 3.84407
Sterimol/B4: 5.38254	Sterimol/L: 13.6994

Surface and Volume Properties
Accessible surface: 430.901	Positive charged surface: 282.508	Negative charged surface: 148.393	Volume: 213.125
Hydrophobic surface: 313.512	Hydrophilic surface: 117.389

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:

MMs00006612
ACROSORGANICS-ZINC00278628