MMsINC Database Search


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

MMsINC code: MMs01286119

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

o1cccc1\C=C\C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C17H17NO6/c1-21-14-9-12(17(20)23-3)13(10-15(14)22-2)18-16(19)7-6-11-5-4-8-24-11/h4-10H,1-3H3,(H,18,19)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2003 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -4.09475	SlogP: 2.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0201694	Sterimol/B1: 2.47431	Sterimol/B2: 3.07164	Sterimol/B3: 6.0655
Sterimol/B4: 7.16025	Sterimol/L: 18.1322

Surface and Volume Properties
Accessible surface: 603.045	Positive charged surface: 420.301	Negative charged surface: 182.744	Volume: 304.25
Hydrophobic surface: 515.176	Hydrophilic surface: 87.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.