MMsINC Database Search


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MMsINC code: MMs03390057

Type: Neutral
Formula: C₁₄H₁₆N₂O₇

SMILES:

O(C(C(NC=O)C(OCC)=O)c1cc([N+](=O)[O-])ccc1)C(=O)C

InChI:

InChI=1/C14H16N2O7/c1-3-22-14(19)12(15-8-17)13(23-9(2)18)10-5-4-6-11(7-10)16(20)21/h4-8,12-13H,3H2,1-2H3,(H,15,17)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9695 kcal/mol

Physical Properties
Molecular Weight: 324.289 g/mol	logS: -3.36843	SlogP: 0.9722	Reactive groups: 0

Topological Properties
Globularity: 0.114454	Sterimol/B1: 2.8615	Sterimol/B2: 4.52031	Sterimol/B3: 4.55542
Sterimol/B4: 5.32206	Sterimol/L: 15.6759

Surface and Volume Properties
Accessible surface: 517.292	Positive charged surface: 288.32	Negative charged surface: 228.972	Volume: 278
Hydrophobic surface: 310.007	Hydrophilic surface: 207.285

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.