MMsINC Database Search


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MMsINC code: MMs02984626

Type: Neutral
Formula: C₁₄H₁₆N₂O₇

SMILES:

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

InChI:

InChI=1/C14H16N2O7/c1-8(17)15-12(14(19)22-3)13(23-9(2)18)10-6-4-5-7-11(10)16(20)21/h4-7,12-13H,1-3H3,(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)=84.0613 kcal/mol

Physical Properties
Molecular Weight: 324.289 g/mol	logS: -3.1523	SlogP: 0.9722	Reactive groups: 0

Topological Properties
Globularity: 0.425792	Sterimol/B1: 2.33162	Sterimol/B2: 2.71246	Sterimol/B3: 7.24327
Sterimol/B4: 9.19439	Sterimol/L: 12.9348

Surface and Volume Properties
Accessible surface: 538.334	Positive charged surface: 304.214	Negative charged surface: 234.121	Volume: 280.875
Hydrophobic surface: 384.62	Hydrophilic surface: 153.714

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.