MMsINC Database Search


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

MMsINC code: MMs00502067

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O1C(Nc2cc(OC)ccc2OC)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H19NO6/c1-21-10-5-7-13(22-2)12(9-10)19-17-11-6-8-14(23-3)16(24-4)15(11)18(20)25-17/h5-9,17,19H,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.89 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.56206	SlogP: 3.0976	Reactive groups: 0

Topological Properties
Globularity: 0.129902	Sterimol/B1: 2.50978	Sterimol/B2: 3.90722	Sterimol/B3: 5.39553
Sterimol/B4: 8.42991	Sterimol/L: 16.4551

Surface and Volume Properties
Accessible surface: 606.862	Positive charged surface: 465.781	Negative charged surface: 141.081	Volume: 317.375
Hydrophobic surface: 504.678	Hydrophilic surface: 102.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.