MMsINC Database Search


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MMsINC code: MMs01407597

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(CC(=O)NC(CC)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H16N2O4/c1-3-9(2)13-12(15)8-18-11-7-5-4-6-10(11)14(16)17/h4-7,9H,3,8H2,1-2H3,(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6216 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -3.25425	SlogP: 1.8883	Reactive groups: 0

Topological Properties
Globularity: 0.0656531	Sterimol/B1: 2.29871	Sterimol/B2: 3.07681	Sterimol/B3: 5.1681
Sterimol/B4: 5.9104	Sterimol/L: 14.6712

Surface and Volume Properties
Accessible surface: 483.846	Positive charged surface: 281.821	Negative charged surface: 202.025	Volume: 237.5
Hydrophobic surface: 329.646	Hydrophilic surface: 154.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.