MMsINC Database Search


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

MMsINC code: MMs01484554

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C19H17NO7/c1-11-4-6-13(7-5-11)17(21)12(2)27-19(23)15-8-14(18(22)26-3)9-16(10-15)20(24)25/h4-10,12H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.807 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -5.83895	SlogP: 3.11802	Reactive groups: 0

Topological Properties
Globularity: 0.0336184	Sterimol/B1: 2.50052	Sterimol/B2: 3.31227	Sterimol/B3: 5.03016
Sterimol/B4: 6.89756	Sterimol/L: 20.5103

Surface and Volume Properties
Accessible surface: 642.541	Positive charged surface: 341.196	Negative charged surface: 301.344	Volume: 329.75
Hydrophobic surface: 435.285	Hydrophilic surface: 207.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.