MMsINC Database Search


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MMsINC code: MMs01084615

Type: Neutral
Formula: C₁₀H₁₃N₂O₃+

SMILES:

O1CCN(CC1)C(O[n+]1ccccc1)=O

InChI:

InChI=1/C10H13N2O3/c13-10(11-6-8-14-9-7-11)15-12-4-2-1-3-5-12/h1-5H,6-9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7744 kcal/mol

Physical Properties
Molecular Weight: 209.225 g/mol	logS: -0.45163	SlogP: -0.1451	Reactive groups: 0

Topological Properties
Globularity: 0.123638	Sterimol/B1: 2.94931	Sterimol/B2: 3.33442	Sterimol/B3: 3.61778
Sterimol/B4: 3.7973	Sterimol/L: 12.951

Surface and Volume Properties
Accessible surface: 416.085	Positive charged surface: 323.843	Negative charged surface: 92.2425	Volume: 195.875
Hydrophobic surface: 348.015	Hydrophilic surface: 68.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.