MMsINC Database Search


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

MMsINC code: MMs01728221

Type: Neutral
Formula: C₂₀H₁₄NO₄+

SMILES:

O1c2c3c(c4c([n+](c3)C)c3c(cc5OCOc5c3)cc4)ccc2OC1

InChI:

InChI=1/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.143 kcal/mol

Physical Properties
Molecular Weight: 332.335 g/mol	logS: -5.509	SlogP: 3.7873	Reactive groups: 0

Topological Properties
Globularity: 0.0340042	Sterimol/B1: 2.37497	Sterimol/B2: 2.57208	Sterimol/B3: 4.39555
Sterimol/B4: 7.38361	Sterimol/L: 16.717

Surface and Volume Properties
Accessible surface: 526.307	Positive charged surface: 358.327	Negative charged surface: 144.959	Volume: 297.125
Hydrophobic surface: 379.261	Hydrophilic surface: 147.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.