MMsINC Database Search


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MMsINC code: MMs02418696

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

OC1CCC[NH+](C1)CCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O3/c16-13-2-1-8-14(10-13)9-7-11-3-5-12(6-4-11)15(17)18/h3-6,13,16H,1-2,7-10H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5232 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.43348	SlogP: 0.17687	Reactive groups: 0

Topological Properties
Globularity: 0.0560507	Sterimol/B1: 2.39253	Sterimol/B2: 2.63702	Sterimol/B3: 4.10189
Sterimol/B4: 4.72195	Sterimol/L: 15.784

Surface and Volume Properties
Accessible surface: 488.56	Positive charged surface: 311.655	Negative charged surface: 176.905	Volume: 246.125
Hydrophobic surface: 336.325	Hydrophilic surface: 152.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02418695
NCID-ZINC04962041