MMsINC Database Search


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MMsINC code: MMs00739824

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(C(=O)C([N+](=O)[O-])C(C)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H14N2O4/c1-8(12(15(17)18)13(16)19-2)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14H,1-2H3/t8-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7602 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -3.08046	SlogP: 2.0897	Reactive groups: 1

Topological Properties
Globularity: 0.0926299	Sterimol/B1: 2.32098	Sterimol/B2: 3.61405	Sterimol/B3: 5.40589
Sterimol/B4: 5.57701	Sterimol/L: 13.6961

Surface and Volume Properties
Accessible surface: 468.749	Positive charged surface: 267.186	Negative charged surface: 197.005	Volume: 239.125
Hydrophobic surface: 322.269	Hydrophilic surface: 146.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.