MMsINC Database Search


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

MMsINC code: MMs02741905

Type: Neutral
Formula: C₂₀H₁₈NO₅+

SMILES:

O1c2c(OC1)cc-1c(c2)C(O)C[n+]2c-1cc1c(c2)c(OC)c(OC)cc1

InChI:

InChI=1/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.462 kcal/mol

Physical Properties
Molecular Weight: 352.366 g/mol	logS: -4.24514	SlogP: 2.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0249037	Sterimol/B1: 2.81866	Sterimol/B2: 3.24451	Sterimol/B3: 3.32188
Sterimol/B4: 6.61474	Sterimol/L: 17.4583

Surface and Volume Properties
Accessible surface: 576.686	Positive charged surface: 425.649	Negative charged surface: 136.907	Volume: 320.75
Hydrophobic surface: 443.437	Hydrophilic surface: 133.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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.