MMsINC Database Search


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MMsINC code: MMs00737579

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O(C(=O)c1ccccc1)CCNC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14N2O5/c19-15(12-6-8-14(9-7-12)18(21)22)17-10-11-23-16(20)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7097 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.49731	SlogP: 2.1816	Reactive groups: 0

Topological Properties
Globularity: 0.0595203	Sterimol/B1: 2.84184	Sterimol/B2: 2.86468	Sterimol/B3: 3.91879
Sterimol/B4: 7.67432	Sterimol/L: 16.8549

Surface and Volume Properties
Accessible surface: 568.786	Positive charged surface: 284.916	Negative charged surface: 283.871	Volume: 280.125
Hydrophobic surface: 411.702	Hydrophilic surface: 157.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.