MMsINC Database Search


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

MMsINC code: MMs01549138

Type: Neutral
Formula: C₁₉H₁₉NO₈

SMILES:

O(C)c1cc(C(OC(C(=O)c2ccc(OC)cc2)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H19NO8/c1-11(18(21)12-5-7-13(25-2)8-6-12)28-19(22)14-9-16(26-3)17(27-4)10-15(14)20(23)24/h5-11H,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.804 kcal/mol

Physical Properties
Molecular Weight: 389.36 g/mol	logS: -5.13444	SlogP: 3.0488	Reactive groups: 0

Topological Properties
Globularity: 0.0309168	Sterimol/B1: 2.52383	Sterimol/B2: 3.75598	Sterimol/B3: 4.80903
Sterimol/B4: 7.78159	Sterimol/L: 20.5189

Surface and Volume Properties
Accessible surface: 640.63	Positive charged surface: 413.709	Negative charged surface: 226.922	Volume: 345.25
Hydrophobic surface: 473.137	Hydrophilic surface: 167.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.