MMsINC Database Search


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MMsINC code: MMs01900322

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(N)CC(C)C

InChI:

InChI=1/C13H18N2O4/c1-9(2)7-12(14)13(16)19-8-10-3-5-11(6-4-10)15(17)18/h3-6,9,12H,7-8,14H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5784 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.80762	SlogP: 2.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0909874	Sterimol/B1: 2.1604	Sterimol/B2: 2.89182	Sterimol/B3: 5.07255
Sterimol/B4: 5.82969	Sterimol/L: 15.3779

Surface and Volume Properties
Accessible surface: 520.027	Positive charged surface: 290.479	Negative charged surface: 229.548	Volume: 252.5
Hydrophobic surface: 306.424	Hydrophilic surface: 213.603

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