MMsINC Database Search


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

MMsINC code: MMs01238871

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H16N2O8/c1-26-17(22)11-7-12(18(23)27-2)9-13(8-11)19-16(21)10-28-15-6-4-3-5-14(15)20(24)25/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.175 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.98538	SlogP: 2.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0219302	Sterimol/B1: 2.0032	Sterimol/B2: 2.46831	Sterimol/B3: 3.95926
Sterimol/B4: 9.48062	Sterimol/L: 19.41

Surface and Volume Properties
Accessible surface: 654.497	Positive charged surface: 406.239	Negative charged surface: 248.258	Volume: 336.125
Hydrophobic surface: 455.4	Hydrophilic surface: 199.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.