MMsINC Database Search


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MMsINC code: MMs02376363

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O1CCN(CC1)CCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O4/c16-13(5-6-14-7-9-19-10-8-14)11-1-3-12(4-2-11)15(17)18/h1-4,13,16H,5-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8103 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -2.33727	SlogP: 1.446	Reactive groups: 0

Topological Properties
Globularity: 0.0794529	Sterimol/B1: 2.36812	Sterimol/B2: 4.07569	Sterimol/B3: 4.69141
Sterimol/B4: 4.7223	Sterimol/L: 15.8713

Surface and Volume Properties
Accessible surface: 495.815	Positive charged surface: 321.078	Negative charged surface: 174.736	Volume: 250.125
Hydrophobic surface: 359.813	Hydrophilic surface: 136.002

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

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Ions/Tautomers related molecules

MMs02376364
NCID-ZINC01871381