MMsINC Database Search


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

MMsINC code: MMs00203708

Type: Neutral
Formula: C₂₀H₁₈N₂O₇

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C/1\C(=O)N(NC\1=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H18N2O7/c1-27-15-9-11(10-16(28-2)17(15)23)8-14-18(24)21-22(19(14)25)13-6-4-12(5-7-13)20(26)29-3/h4-10,23H,1-3H3,(H,21,24)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.598 kcal/mol

Physical Properties
Molecular Weight: 398.371 g/mol	logS: -4.31816	SlogP: 1.6574	Reactive groups: 0

Topological Properties
Globularity: 0.0224521	Sterimol/B1: 2.4427	Sterimol/B2: 2.53747	Sterimol/B3: 3.77605
Sterimol/B4: 8.4833	Sterimol/L: 19.9314

Surface and Volume Properties
Accessible surface: 660.019	Positive charged surface: 463.334	Negative charged surface: 196.685	Volume: 352.25
Hydrophobic surface: 470.873	Hydrophilic surface: 189.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.