MMsINC Database Search


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

MMsINC code: MMs01371110

Type: Neutral
Formula: C₁₄H₁₈N₂O₈

SMILES:

O(C)c1cc(C(OCC(=O)NCCOC)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C14H18N2O8/c1-21-5-4-15-13(17)8-24-14(18)9-6-11(22-2)12(23-3)7-10(9)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.238 kcal/mol

Physical Properties
Molecular Weight: 342.304 g/mol	logS: -2.97281	SlogP: 0.5314	Reactive groups: 0

Topological Properties
Globularity: 0.0270025	Sterimol/B1: 3.16362	Sterimol/B2: 3.72655	Sterimol/B3: 4.55487
Sterimol/B4: 6.95754	Sterimol/L: 19.4769

Surface and Volume Properties
Accessible surface: 610.548	Positive charged surface: 454.447	Negative charged surface: 156.101	Volume: 295.125
Hydrophobic surface: 438.372	Hydrophilic surface: 172.176

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.