MMsINC Database Search


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MMsINC code: MMs01232152

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(CC(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O4/c17-14(15-11-4-2-1-3-5-11)10-20-13-8-6-12(7-9-13)16(18)19/h6-9,11H,1-5,10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1774 kcal/mol

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

Topological Properties
Globularity: 0.0313235	Sterimol/B1: 2.77391	Sterimol/B2: 2.83833	Sterimol/B3: 3.60648
Sterimol/B4: 4.67789	Sterimol/L: 18.1786

Surface and Volume Properties
Accessible surface: 527.597	Positive charged surface: 317.792	Negative charged surface: 209.805	Volume: 258.75
Hydrophobic surface: 392.232	Hydrophilic surface: 135.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.