MMsINC Database Search


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MMsINC code: MMs00116467

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O(C)c1ccc2n(C)c(C)c(c2c1[N+](=O)[O-])C(OCC)=O

InChI:

InChI=1/C14H16N2O5/c1-5-21-14(17)11-8(2)15(3)9-6-7-10(20-4)13(12(9)11)16(18)19/h6-7H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0583 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.43173	SlogP: 2.93942	Reactive groups: 0

Topological Properties
Globularity: 0.067782	Sterimol/B1: 2.09224	Sterimol/B2: 2.90104	Sterimol/B3: 4.73349
Sterimol/B4: 7.9934	Sterimol/L: 13.4861

Surface and Volume Properties
Accessible surface: 512.844	Positive charged surface: 325.942	Negative charged surface: 182.496	Volume: 264.625
Hydrophobic surface: 388.267	Hydrophilic surface: 124.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.