MMsINC Database Search


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MMsINC code: MMs00447251

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C13H16N2O6/c1-8(16)14-11(13(17)21-3)12(20-2)9-6-4-5-7-10(9)15(18)19/h4-7,11-12H,1-3H3,(H,14,16)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8582 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -2.87941	SlogP: 1.0555	Reactive groups: 0

Topological Properties
Globularity: 0.276863	Sterimol/B1: 2.30469	Sterimol/B2: 4.46393	Sterimol/B3: 4.84471
Sterimol/B4: 8.17672	Sterimol/L: 13.0048

Surface and Volume Properties
Accessible surface: 503.041	Positive charged surface: 307.69	Negative charged surface: 195.35	Volume: 259.875
Hydrophobic surface: 380.702	Hydrophilic surface: 122.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.