MMsINC Database Search


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MMsINC code: MMs01407798

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(CC(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N2O4/c17-14(15-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)16(18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.834 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -3.8692	SlogP: 2.4225	Reactive groups: 0

Topological Properties
Globularity: 0.0379954	Sterimol/B1: 3.01464	Sterimol/B2: 3.43178	Sterimol/B3: 3.43867
Sterimol/B4: 5.76808	Sterimol/L: 16.5349

Surface and Volume Properties
Accessible surface: 521.302	Positive charged surface: 324.805	Negative charged surface: 196.497	Volume: 261.25
Hydrophobic surface: 402.061	Hydrophilic surface: 119.241

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