MMsINC Database Search


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

MMsINC code: MMs01475413

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NC(C)c2ccccc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H20N2O7/c1-12(13-7-5-4-6-8-13)20-18(22)11-28-19(23)14-9-16(26-2)17(27-3)10-15(14)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.246 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -4.92528	SlogP: 2.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0407606	Sterimol/B1: 3.56975	Sterimol/B2: 3.59417	Sterimol/B3: 4.04983
Sterimol/B4: 7.92907	Sterimol/L: 20.3761

Surface and Volume Properties
Accessible surface: 667.583	Positive charged surface: 419.711	Negative charged surface: 247.872	Volume: 348.75
Hydrophobic surface: 494.685	Hydrophilic surface: 172.898

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