MMsINC Database Search


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

MMsINC code: MMs01671784

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc(Oc3ccccc3)ccc2)COC1

InChI:

InChI=1/C22H17NO7/c24-22(15-5-4-8-20(11-15)30-19-6-2-1-3-7-19)28-13-17-10-18(23(25)26)9-16-12-27-14-29-21(16)17/h1-11H,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.154 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -6.12837	SlogP: 5.1434	Reactive groups: 0

Topological Properties
Globularity: 0.0396111	Sterimol/B1: 2.75858	Sterimol/B2: 4.14922	Sterimol/B3: 4.88849
Sterimol/B4: 6.92759	Sterimol/L: 19.5892

Surface and Volume Properties
Accessible surface: 664.392	Positive charged surface: 362.235	Negative charged surface: 302.157	Volume: 360.5
Hydrophobic surface: 489.967	Hydrophilic surface: 174.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.