MMsINC Database Search


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

MMsINC code: MMs03920501

Type: Neutral
Formula: C₂₀H₂₀NO₄+

SMILES:

O(C)c1cc(ccc1OC)C(=O)C[n+]1c2c(cc(OC)cc2)ccc1

InChI:

InChI=1/C20H20NO4/c1-23-16-7-8-17-14(11-16)5-4-10-21(17)13-18(22)15-6-9-19(24-2)20(12-15)25-3/h4-12H,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.722 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.09343	SlogP: 3.3024	Reactive groups: 0

Topological Properties
Globularity: 0.149209	Sterimol/B1: 2.15845	Sterimol/B2: 3.69762	Sterimol/B3: 5.81137
Sterimol/B4: 9.37469	Sterimol/L: 16.275

Surface and Volume Properties
Accessible surface: 606.541	Positive charged surface: 442.117	Negative charged surface: 158.46	Volume: 329.125
Hydrophobic surface: 532.73	Hydrophilic surface: 73.811

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.