MMsINC Database Search


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

MMsINC code: MMs03218368

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(O)(CCO)C1=O

InChI:

InChI=1/C20H16N2O5/c23-6-5-20(26)14-8-16-17-12(7-11-3-1-2-4-15(11)21-17)9-22(16)18(24)13(14)10-27-19(20)25/h1-4,7-8,23,26H,5-6,9-10H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.63 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -3.88779	SlogP: 1.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0360063	Sterimol/B1: 3.43815	Sterimol/B2: 3.4506	Sterimol/B3: 3.63613
Sterimol/B4: 6.76198	Sterimol/L: 16.0802

Surface and Volume Properties
Accessible surface: 575.609	Positive charged surface: 346.778	Negative charged surface: 223.296	Volume: 318.375
Hydrophobic surface: 367.427	Hydrophilic surface: 208.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.