MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00660280

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1cc(OC)ccc1NC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

InChI=1/C17H16N2O7/c1-24-13-4-5-14(15(9-13)25-2)18-16(20)10-6-11(17(21)26-3)8-12(7-10)19(22)23/h4-9H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.591 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.62759	SlogP: 2.6509	Reactive groups: 0

Topological Properties
Globularity: 0.0177482	Sterimol/B1: 2.10526	Sterimol/B2: 2.53652	Sterimol/B3: 3.50795
Sterimol/B4: 8.47761	Sterimol/L: 18.6752

Surface and Volume Properties
Accessible surface: 610.572	Positive charged surface: 392.698	Negative charged surface: 217.874	Volume: 312.75
Hydrophobic surface: 437.215	Hydrophilic surface: 173.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.