MMsINC Database Search


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

MMsINC code: MMs01811261

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O1c2cc(ccc2OC1)CN1C(=O)C(NCc2cc3OCOc3cc2)CC1=O

InChI:

InChI=1/C20H18N2O6/c23-19-7-14(21-8-12-1-3-15-17(5-12)27-10-25-15)20(24)22(19)9-13-2-4-16-18(6-13)28-11-26-16/h1-6,14,21H,7-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0992 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -3.28813	SlogP: 2.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0437014	Sterimol/B1: 2.76328	Sterimol/B2: 3.57807	Sterimol/B3: 3.86779
Sterimol/B4: 5.6833	Sterimol/L: 20.7439

Surface and Volume Properties
Accessible surface: 626.806	Positive charged surface: 415.116	Negative charged surface: 211.69	Volume: 337.5
Hydrophobic surface: 431.166	Hydrophilic surface: 195.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.