MMsINC Database Search


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

MMsINC code: MMs01480771

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1ccc(O)cc1)C

InChI:

InChI=1/C17H16N2O7/c1-10(26-17(22)11-3-6-13(20)7-4-11)16(21)18-14-9-12(19(23)24)5-8-15(14)25-2/h3-10,20H,1-2H3,(H,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.7 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.56891	SlogP: 2.493	Reactive groups: 0

Topological Properties
Globularity: 0.0566114	Sterimol/B1: 2.1005	Sterimol/B2: 3.51672	Sterimol/B3: 5.8777
Sterimol/B4: 7.61925	Sterimol/L: 17.2173

Surface and Volume Properties
Accessible surface: 617.469	Positive charged surface: 345.276	Negative charged surface: 272.194	Volume: 315.75
Hydrophobic surface: 393.39	Hydrophilic surface: 224.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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.