MMsINC Database Search


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MMsINC code: MMs01407620

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C13H18N2O4/c1-3-6-10(2)14-13(16)9-19-12-8-5-4-7-11(12)15(17)18/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5317 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.76947	SlogP: 2.2784	Reactive groups: 0

Topological Properties
Globularity: 0.0665251	Sterimol/B1: 2.39795	Sterimol/B2: 2.66534	Sterimol/B3: 4.65224
Sterimol/B4: 6.09807	Sterimol/L: 15.6224

Surface and Volume Properties
Accessible surface: 519.223	Positive charged surface: 313.146	Negative charged surface: 206.077	Volume: 254.625
Hydrophobic surface: 364.753	Hydrophilic surface: 154.47

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.