MMsINC Database Search


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MMsINC code: MMs00749219

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(OCCNC(=O)c1ccccc1)=O

InChI:

InChI=1/C16H14N2O6/c19-14-7-6-12(10-13(14)18(22)23)16(21)24-9-8-17-15(20)11-4-2-1-3-5-11/h1-7,10,19H,8-9H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5952 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.13536	SlogP: 1.8872	Reactive groups: 0

Topological Properties
Globularity: 0.0594229	Sterimol/B1: 2.37204	Sterimol/B2: 2.76645	Sterimol/B3: 4.11031
Sterimol/B4: 7.53525	Sterimol/L: 17.3748

Surface and Volume Properties
Accessible surface: 575.239	Positive charged surface: 301.417	Negative charged surface: 273.823	Volume: 290
Hydrophobic surface: 382.199	Hydrophilic surface: 193.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.