MMsINC Database Search


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

MMsINC code: MMs01525757

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1ccccc1C(OCC(=O)Nc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C18H19NO6/c1-22-14-7-5-4-6-13(14)18(21)25-11-17(20)19-12-8-9-15(23-2)16(10-12)24-3/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.888 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.91418	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0171533	Sterimol/B1: 2.65063	Sterimol/B2: 2.95804	Sterimol/B3: 3.50961
Sterimol/B4: 6.83965	Sterimol/L: 18.4211

Surface and Volume Properties
Accessible surface: 628.513	Positive charged surface: 465.246	Negative charged surface: 163.267	Volume: 322.125
Hydrophobic surface: 528.975	Hydrophilic surface: 99.538

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