MMsINC Database Search


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

MMsINC code: MMs00607803

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])COc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H17NO6/c1-3-23-17(19)13-5-7-14(8-6-13)24-11-12-4-9-16(22-2)15(10-12)18(20)21/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6294 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -4.75271	SlogP: 3.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0497665	Sterimol/B1: 2.22749	Sterimol/B2: 3.75304	Sterimol/B3: 5.05436
Sterimol/B4: 5.84231	Sterimol/L: 20.3948

Surface and Volume Properties
Accessible surface: 602.344	Positive charged surface: 365.097	Negative charged surface: 237.247	Volume: 303.5
Hydrophobic surface: 452.634	Hydrophilic surface: 149.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.