MMsINC Database Search


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

MMsINC code: MMs01445125

Type: Neutral
Formula: C₁₉H₁₈N₂O₈

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C19H18N2O8/c1-3-28-19(24)13-6-4-5-7-14(13)20-17(22)11-29-18(23)12-8-9-16(27-2)15(10-12)21(25)26/h4-10H,3,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.256 kcal/mol

Physical Properties
Molecular Weight: 402.359 g/mol	logS: -5.31259	SlogP: 2.5756	Reactive groups: 0

Topological Properties
Globularity: 0.0292591	Sterimol/B1: 2.49681	Sterimol/B2: 2.94988	Sterimol/B3: 4.71531
Sterimol/B4: 8.27512	Sterimol/L: 20.4201

Surface and Volume Properties
Accessible surface: 681.907	Positive charged surface: 416.8	Negative charged surface: 265.107	Volume: 350.75
Hydrophobic surface: 478.685	Hydrophilic surface: 203.222

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.